Benzoxazole

HCID 9228
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Basic information

CAS
273-53-0
Standard SMILES
c1ccc2ocnc2c1
InChIKey
BCMCBBGGLRIHSE-UHFFFAOYSA-N
Molecular formula
C7H5NO
Average molar mass
119.12 g/mol
Monoisotopic mass
119.03711378

Overview

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.

Names & identifiers

Preferred name
Benzoxazole
IUPAC
1,3-benzoxazole
English name
Benzoxazole
Molecular formula
C7H5NO
Molecular weight
119.12

Names & synonyms

BENZOXAZOLE273-53-01,3-Benzoxazole1-Oxa-3-aza-1H-indene1-Oxa-3-azaindeneBenzoxazolesNSC-3982CHEBI:38814J233Y1I55IDTXSID8059768RefChem:388827DTXCID5037654
Show more names
BENZOOXAZOLEbenzoxazolineBenzothiazoieBenzoxazole,97%Benzoxazole 98%
CHEBI:46700205-988-9BENZO[D]OXAZOLEUSAF EK-5017NSC 3982MFCD000057651,3-Benzoxazole #AI3-05743

Database identifiers

CAS
273-53-0
PubChem CID
9228
DTXSID
DTXSID8059768
ChEMBL
CHEMBL451894
ChEBI
CHEBI:38814
UNII
J233Y1I55I
EC Number
205-988-9
Nikkaji
J55.474J

Properties

Computed structural properties

XLogP
1.6
Topological polar surface area
26 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
0
Heavy atoms
9

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
SpringerMaterials PropertiesFusion temperature
LogP1.59
Vapor Pressure0.24 [mmHg]
Physical DescriptionWhite solid; mp = 28-31 deg C; [Alfa Aesar MSDS]

Physicochemical properties

Melting point
27 · 27-30 °C(lit.)
Boiling point
182 °C · 182 °C(lit.)
Density
1 · 1,175 g/cm3
refractive index
1.5594 · 1.5594
Flash point
137 °F · 137 °F
storage temp.
2 · 2-8°C

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H228 (10%): Flammable solid [Danger Flammable solids]

P210, P240, P241, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 60 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazards SummaryMay cause irritation; Harmful by ingestion; [Alfa Aesar MSDS] See 2-Methylbenzoxazole.
Hazard Classes and CategoriesFlam. Sol. 2 (10%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
tsca
TSCA listed
rtecs
DM4375000
ridadr
1325
hs_code
29349990

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoxazole: ACTIVE
Applications · 1 item

UsesBenzoxazole derivatives serve as precursors for synthesizing heterocyclic compounds with anticorrosive and complexing properties, including N-substituted-3-methyl-1-(5-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-amines from 2-hydrazinyl-5-methyl-1,3-benzoxazole and 3-aminocrotonitrile, as well as 2-[(4-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[phenylmethylidene]acetohydrazides from reactions with aromatic aldehydes[1].

Upstream & downstream products

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]

Additional notes

DefinitionChEBI: A benzoxazole in which the benzene ring is fused to a 1,3-oxazole ring across positions 4 and 5.

Related reactions

130 records
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Compound notes

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