Benzoxazole

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Names

[ CAS No. ]:
273-53-0

[ Name ]:
Benzoxazole

[Synonym ]:
1,3-Benzoxazole
benzoxazoline
Benzoxazole
benzoxazol
Benzo[d]oxazole
1-Oxa-3-aza-1H-indene
USAF EK-5017
1-Oxa-3-azaindene
1,4-benzoxazole
Benzooxazole
EINECS 205-988-9
benz<b>oxazole
MFCD00005765

Chemical & Physical Properties

[ Density]:
1.2±0.1 g/cm3

[ Boiling Point ]:
182.5±9.0 °C at 760 mmHg

[ Melting Point ]:
27-30 °C(lit.)

[ Molecular Formula ]:
C₇H₅NO

[ Molecular Weight ]:
119.121

[ Flash Point ]:
65.3±14.6 °C

[ Exact Mass ]:
119.037117

[ PSA ]:
26.03000

[ LogP ]:
1.59

[ Vapour Pressure ]:
1.1±0.3 mmHg at 25°C

[ Index of Refraction ]:
1.609

[ Water Solubility ]:
Insoluble

MSDS

Click to get detail MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: DM4375000

CHEMICAL NAME :: Benzoxazole

CAS REGISTRY NUMBER :: 273-53-0

LAST UPDATED :: 199701

DATA ITEMS CITED :: 4

MOLECULAR FORMULA :: C7-H5-N-O

MOLECULAR WEIGHT :: 119.13

WISWESSER LINE NOTATION :: T56 BN DOJ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 750 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: MDCHAG Medicinal Chemistry: A Series of Monographs. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1963- Volume(issue)/page/year: 4(1),336,1964

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 250 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: MDCHAG Medicinal Chemistry: A Series of Monographs. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1963- Volume(issue)/page/year: 4(1),336,1964

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intravenous

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 179 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 105,486,1952

Safety Information

[ Symbol ]:

GHS07

[ Signal Word ]:
Warning

[ Hazard Statements ]:
H302-H315-H319-H335

[ Precautionary Statements ]:
P261-P305 + P351 + P338

[ Personal Protective Equipment ]:
dust mask type N95 (US);Eyeshields;Gloves

[ Hazard Codes ]:
F:Flammable;Xn:Harmful;

[ Risk Phrases ]:
R11;R22;R36/37/38

[ Safety Phrases ]:
S26-S36/37/39-S37/39

[ RIDADR ]:
1325

[ WGK Germany ]:
3

[ RTECS ]:
DM4375000

[ Packaging Group ]:
III

[ Hazard Class ]:
4.1

[ HS Code ]:
2934999090

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

aminophenol
Ethane, 1,1,2-triethoxy-
Salicylaldehyde
Triethyl orthoformate
2-(Methylthio)benzo[d]oxazole
Trimethyl orthoformate
Phenyl ethyl ketone
2-Benzoxazolethione

DownStream

N-Cyclohexyl-2-benzoxazolamine
2-Benzoxazolinone
6-Hydroxy-2-benzoxazolinone
3-(2'-oxo-2',3'-dihydrobenzoxazol-6'-yl)benzoxazol-2(3H)-one
6-benzoxazolol
2-(3,4-dihydronaphthalen-2-yl)-1,3-benzoxazole
6,6'-Dimethyl-2,2'-bipyridine
2-(6-methylpyridin-2-yl)-benzooxazole
Benzooxazol-2-ylamine
Formamide,N-(2-hydroxyphenyl)-

Customs

[ HS Code ]: 2934999090

[ Summary ]:
2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

Articles

Toward prediction of alkane/water partition coefficients.

J. Med. Chem. 51 , 3720-30, (2008)

Partition coefficients were measured for 47 compounds in the hexadecane/water ( P hxd) and 1-octanol/water ( P oct) systems. Some types of hydrogen bond acceptor presented by these compounds to the pa...