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Home > Encyclopedia > 4-Chloro-3-nitrobenzenesulfonamide

4-Chloro-3-nitrobenzenesulfonamide

4-Chloro-3-nitrobenzenesulfonamide structure

4-Chloro-3-nitrobenzenesulfonamide 

structure
  • CAS No:

    97-09-6

  • Formula:

    C6H5ClN2O4S

  • Chemical Name:

    4-Chloro-3-nitrobenzenesulfonamide

  • Synonyms:

    Benzenesulfonamide,4-chloro-3-nitro-;4-Chloro-3-nitrobenzenesulfonamide;NSC 512314;4-Chloro-3-nitrobenzene-1-sulfonamide

  • Categories:

    Pharmaceutical Intermediates  >  Bulk Drug Intermediates

4-Chloro-3-nitrobenzenesulfonamide Basic Attributes

236.626

236.63

202-559-8

2O1T5ZXF22

512314

DTXSID8052649

2935009090

Characteristics

114

0.8

1.7±0.1 g/cm3

25-35 °C

175-176 °C

212.6±31.5 °C

1.622

224.8mg/L(15 ºC)

Safety Information

Xi: Irritant;

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

H315

SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

|Warning|H315 (96.55%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 58 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Toxicity

4-Chloro-3-nitrobenzenesulfonamide's production and use as a dye intermediate(1) may result in its release to the environment through various waste streams(SRC).

TERRESTRIAL FATE: Based on a recommended classification scheme(1), an estimated Koc value of 54(SRC), determined from an experimental log Kow(2) and a recommended regression-derived equation(3), indicates that 4-chloro-3-nitrobenzenesulfonamide should have very high mobility in soil(SRC). Volatilization of 4-chloro-3-nitrobenzenesulfonamide should not be important from moist soil surfaces(SRC) given an estimated Henry's Law constant of 1.2X10-9 atm-cu m/mole(4,SRC), or from dry soil surfaces(SRC) based on an estimated vapor pressure of 1.8X10-6 mm Hg(5,SRC). Insufficient data are available to determine the rate or importance of biodegradation of 4-chloro-3-nitrobenzenesulfonamide in soil(SRC).|AQUATIC FATE: An estimated Koc value of 54(SRC), determined from an experimental log Kow(1) and a recommended regression-derived equation(2), indicates that 4-chloro-3-nitrobenzenesulfonamide should not adsorb to suspended solids and sediment(SRC) in the water(2,SRC). 4-Chloro-3-nitrobenzenesulfonamide would be essentially non-volatile from water surfaces based on an estimated Henry's Law constant of 1.2X10-9 atm-cu m/mole(SRC), developed using a fragment constant estimation method(3). An estimated BCF value of 1.9(2,SRC), from an experimental log Kow(1), suggests that 4-chloro-3-nitrobenzenesulfonamide will not bioconcentrate in aquatic organisms(SRC) according to a recommended classification scheme(4). Insufficient data are available to determine the rate or importance of biodegradation of 4-chloro-3-nitrobenzenesulfonamide in water(SRC).|ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 4-chloro-3-nitrobenzenesulfonamide, which has an estimated vapor pressure of 1.8X10-6 mm Hg at 25 °C(2,SRC) will exist as both a vapor and particulate in the ambient atmosphere. Vapor-phase 4-chloro-3-nitrobenzenesulfonamide is degraded in the atmosphere by reaction with photochemically produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be about 438 days(3,SRC). Particulate-phase 4-chloro-3-nitrobenzenesulfonamide may be physically removed from the air by wet and dry deposition(SRC).

The rate constant for the vapor-phase reaction of 4-chloro-3-nitrobenzenesulfonamide with photochemically produced hydroxyl radicals has been estimated as 3.8X10-14 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1,SRC). This corresponds to an atmospheric half-life of about 438 days at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1,SRC).

An estimated BCF value of 1.9 was calculated for 4-chloro-3-nitrobenzenesulfonamide(SRC), using an experimental log Kow of 0.66(1) and a recommended regression-derived equation(2). According to a recommended classification scheme(3), this BCF value suggests that bioconcentration in aquatic organisms will not be an important fate process(SRC).

The Koc of 4-chloro-3-nitrobenzenesulfonamide is estimated as approximately 54(SRC), using an experimental log Kow of 0.66(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that 4-chloro-3-nitrobenzenesulfonamide should have very high mobility in soil(SRC).

The Henry's Law constant for 4-chloro-3-nitrobenzenesulfonamide is estimated as 1.2X10-9 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that 4-chloro-3-nitrobenzenesulfonamide will be essentially nonvolatile from water surfaces(2,SRC). 4-Chloro-3-nitrobenzenesulfonamide's vapor pressure, 1.8X10-6 mm Hg(3,SRC) and Henry's Law constant(1,SRC) indicate that volatilization from dry or moist soil should not occur(SRC).

4-Chloro-3-nitrobenzenesulfonamide Use and Manufacturing

Methods of Manufacturing

POSSIBLY BY REACTION OF 4-CHLORO-3-NITROBENZENESULFONYLCHLORIDE WITH AQUEOUS AMMONIA

Uses

CHEMICAL INTERMEDIATE FOR AZO DYES|Dye intermediate

Production

(1972) 2.3X10+8 GRAMS|(1975) 7.90X10+7 GRAMS|(1976) 3.16X10+5 kg

Benzenesulfonamide, 4-chloro-3-nitro-: INACTIVE

Computed Properties

Molecular Weight:236.63
XLogP3:0.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:1
Exact Mass:235.9658555
Monoisotopic Mass:235.9658555
Topological Polar Surface Area:114
Heavy Atom Count:14
Complexity:320
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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