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5-Nitroisophthalic acid

5-Nitroisophthalic acid structure

CAS No:
618-88-2
Formula:
C8H5NO6
Chemical Name:
5-Nitroisophthalic acid
Synonyms:
1,3-Benzenedicarboxylic acid,5-nitro-;Isophthalic acid,5-nitro-;5-Nitro-1,3-benzenedicarboxylic acid;5-Nitroisophthalic acid;1-Nitrobenzene-3,5-dicarboxylic acid;5-Nitro-m-phthalic acid;NSC 66545
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

LIGHT CREAM CRYSTALLINE POWDER

5-Nitroisophthalic acid Basic Attributes

Molecular Weight：

211.13

Exact Mass：

211.13

BRN：

1976587

EC Number：

210-568-3

UNII：

G7RZ7LC76U

NSC Number：

66545

DSSTox ID：

DTXSID7041540

HScode：

2917399090

Characteristics

PSA：

120

XLogP3：

0.8

Appearance：

Off White To Ivory Powder

Density：

1.7±0.1 g/cm3

Melting Point：

255-256 °C

Boiling Point：

350.79°C (rough estimate)

Flash Point：

120°C

Refractive Index：

1.660

Water Solubility：

soluble in water.1.5 g/L at 20°C

Storage Conditions：

Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Safety Information

Transport codes：

2811

wgk germany：

hazard class code：

36/37/38-40

safety instructions：

26-36-22

Marks：

Xi,Xn

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H315 (89.29%): 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 112 companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

5-nitroisophthalic acid

5-Nitroisophthalic acid Use and Manufacturing

Methods of Manufacturing

It is derived from isophthalic acid (isophthalic acid) through nitrification of fuming nitric acid. Add fuming nitric acid to the reaction pot, add isophthalic acid under stirring, heat up and reflux for 6h, distill off excess nitric acid, and cool and crystallize. Filter and wash the filter cake with ice water. The crude product obtained was recrystallized with water to obtain 5-nitroisophthalic acid.

Uses

pharmaceutical intermediate

Manufacturing Info：

1,3-Benzenedicarboxylic acid, 5-nitro-: ACTIVE

Computed Properties

Molecular Weight:211.13
XLogP3:0.8
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:2
Exact Mass:211.01168688
Monoisotopic Mass:211.01168688
Topological Polar Surface Area:120
Heavy Atom Count:15
Complexity:274
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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