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2(3H)-Benzoxazolone

2(3H)-Benzoxazolone structure

CAS No:
59-49-4
Formula:
C7H5NO2
Chemical Name:
2(3H)-Benzoxazolone
Synonyms:
2(3H)-Benzoxazolone;2-Benzoxazolinone;Carbamic acid,(2-hydroxyphenyl)-,γ-lactone;2-Benzoxazolol;2-Hydroxybenzoxazole;2(3H)-Benzoxazolinone;1,3-Benzoxazol-2(3H)-one;NSC 3812;2-Oxo-2,3-dihydrobenzoxazole;Benzo[d]oxazol-2(3H)-one;1,2-Dihydrobenzoxazol-2-one;2,3-Dihydro-1,3-benzoxazol-2-one;5347-62-6;144220-92-8
Categories:
Agrochemicals > Pesticide Intermediates

Description

2-Benzoxazolinone is an anti-leishmanial agent with an LC50 of 40 μg/mL against L. donovani[1]. A building block in chemical synthesis. 1,3-Benzoxazol-2(3H)-one derivatives have antimicrobial activity against a selection of Gram-positive, Gram-negative bacteria and yeasts[3]. Derivatives as anti-quorum sensing agent[4].

Solid

2-benzoxazolinone is a member of the class of benzoxazoles that is 2,3-dihydro-1,3-benzoxazole carrying an oxo group at position 2. It has a role as an allelochemical and a phytoalexin.

2(3H)-Benzoxazolone Basic Attributes

Molecular Weight：

135.12

Exact Mass：

135.12

BRN：

119481

EC Number：

200-430-0

UNII：

3X996Q809V

NSC Number：

3812

DSSTox ID：

DTXSID9049324

HScode：

2934999090

Characteristics

PSA：

38.3

XLogP3：

1.2

Appearance：

Light beige to brown-gray Powder

Density：

1.3±0.1 g/cm3

Melting Point：

138 °C

Boiling Point：

335 °C

Flash Point：

160 °C

Refractive Index：

1.586

Water Solubility：

soluble in hot water

Storage Conditions：

Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Toxicity：

Oral-rat LD50: 700 mg/kg; Oral-Mouse LD50;554 mg/kg

Flammability characteristics：

Flammable; burning produces toxic nitrogen oxide fumes

Safety Information

Transport codes：

2811

wgk germany：

hazard class code：

20/21/22-22-24/25-36/37/38

safety instructions：

36-24/25-26

RTECS Number：

DM4905000

Marks：

Storage features：

Ventilated, low temperature and dry

Hazard note：

Harmful

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501|Aggregated GHS information provided by 46 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Toxicity

Toxicity class：

moderately toxic

Drug Information

MeSH Entry Terms：

2-benzoxazolinone

2(3H)-Benzoxazolone Use and Manufacturing

Methods of Manufacturing

The preparation method is to add o-aminophenol, urea and solvent chlorobenzene into the reaction kettle, protect it with nitrogen, the reaction temperature is 50-132°C, the reaction time is 6h, after the reaction, it is cooled with ice brine, crystallized and filtered to obtain the finished product. Ortho-aminophenol can be used to react with phosgene in the solvent chlorobenzene, and phosgene is quickly introduced within 20-40℃, and then the temperature is raised to 100-130℃, and then phosgene is applied at a lower speed. After the reaction is completed, nitrogen is applied. Phosgene, after treatment, can also get 2-benzoxazolone.

Uses

Used in the production of dyes and synthetic intermediates

Manufacturing Info：

2(3H)-Benzoxazolone: ACTIVE

Computed Properties

Molecular Weight:135.12
XLogP3:1.2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Exact Mass:135.032028402
Monoisotopic Mass:135.032028402
Topological Polar Surface Area:38.3
Heavy Atom Count:10
Complexity:158
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Salicylic acid

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