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Benzoxazole

Benzoxazole structure

CAS No:
273-53-0
Formula:
C7H5NO
Chemical Name:
Benzoxazole
Synonyms:
Benzoxazole;1-Oxa-3-azaindene;1-Oxa-3-aza-1H-indene;NSC 3982;Benzo[d]oxazole;1,3-Benzoxazole
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

COLORLESS TO YELLOW CRYST. LOW MELTING SOLID

Benzoxazole is an aromatic organic compound with a molecular formula C7H5NO, a benzene-fused oxazole ring structure, and an odor similar to pyridine. Alhtough benzoxazole itself is of little practical value, many derivatives of benzoxazoles are commercially important.

1,3-benzoxazole is a benzoxazole in which the benzene ring is fused to a 1,3-oxazole ring across positions 4 and 5. It is a mancude organic heterobicyclic parent and a member of 1,3-benzoxazoles.

Benzoxazole Basic Attributes

Molecular Weight：

119.12

Exact Mass：

119.12

BRN：

109467

EC Number：

205-988-9

UNII：

J233Y1I55I

NSC Number：

3982

DSSTox ID：

DTXSID8059768

HScode：

2934999090

Characteristics

PSA：

XLogP3：

1.6

Appearance：

Clear yellow to light brown-orange Liquid

Density：

1.2±0.1 g/cm3

Melting Point：

31 °C

Boiling Point：

182.5 °C

Flash Point：

137 °F

Refractive Index：

1.609

Water Solubility：

H2O: Insoluble

Storage Conditions：

Refrigerator (+4°C)

Vapor Pressure：

1.1mmHg at 25°C

Toxicity：

Oral-mouse LD50: 750 mg/kg; intraperitoneal-mouse LD50: 179 mg/kg

Flammability characteristics：

Flammable; burning produces toxic nitrogen oxide fumes

Safety Information

Packing level：

III

Hazard category：

4.1

Transport codes：

1325

wgk germany：

hazard class code：

22-36/37/38-11

safety instructions：

26-36/37/39-37/39-36

RTECS Number：

DM4375000

Marks：

Xn,F,Xi

Storage features：

Ventilated, low temperature and dry

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H302-H315-H319-H335

RIDADR：

1325

Caution Statement：

P261; P305 + P351 + P338

Toxicity

Toxicity class：

moderately toxic

Drug Information

MeSH Entry Terms：

Benzoxazole

Benzoxazole Use and Manufacturing

Manufacturing Info：

Benzoxazole: ACTIVE

Computed Properties

Molecular Weight:119.12
XLogP3:1.6
Hydrogen Bond Acceptor Count:2
Exact Mass:119.037113783
Monoisotopic Mass:119.037113783
Topological Polar Surface Area:26
Heavy Atom Count:9
Complexity:105
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Synthesis Route

103200-11-9

695-84-1

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