5-Bromo-2-methyl-1,3-benzoxazole

HCID 10104599

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Basic information

CAS: 5676-56-2
Standard SMILES: Cc1nc2cc(Br)ccc2o1
InChIKey: ZBCCSPFGJDVVJB-UHFFFAOYSA-N
Molecular formula: C8H6BrNO
Average molar mass: 212.04 g/mol
Monoisotopic mass: 210.96327591

Names & identifiers

Preferred name: 5-Bromo-2-methyl-1,3-benzoxazole
IUPAC: 5-bromo-2-methyl-1,3-benzoxazole
English name: 5-Bromo-2-methylbenzodoxazole
Molecular formula: C8H6BrNO
Molecular weight: 212.04

Names & synonyms

5-Bromo-2-methyl-1,3-benzoxazole5676-56-2DTXSID70435663RefChem:301701DTXCID70386489804-257-75-Bromo-2-methylbenzo[d]oxazole5-bromo-2-methylbenzoxazole5-Bromo-2-methylbenzooxazole5-BROMO-2-METHYLBENZODOXAZOLEMFCD087027715-Bromo-2-methyl-benzooxazole

Show more names

5-bromo-2-methyl-1,3-benzoxazole(SALTDATA: FREE)

2-methyl-5-bromobenzoxazole5-Bromo-2-methylbenzoxazole, 97%CS-W005533SY018737EN300-97690F13803Benzoxazole, 5-bromo-2-methyl-FT-0650055

Database identifiers

CAS: 5676-56-2
PubChem CID: 10104599
DTXSID: DTXSID70435663
EC Number: 804-257-7
Nikkaji: J1.634.327G

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 26 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 153

Physicochemical properties

Melting point: 66 · 66-68°
Boiling point: 264.8 · 264.8±13.0 °C(Predicted)
Density: 1.606 · 1.606±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: solid
pka: -0.45 · -0.45±0.10(Predicted)
Appearance: Light brown to brown Solid
InChI: 1S/C8H6BrNO/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,1H3
InChIKey: ZBCCSPFGJDVVJB-UHFFFAOYSA-N
SMILES: Cc1nc2cc(Br)ccc2o1
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H315-H318
Precautionary statements: 280 · P280-P301+P312+P330-P302+P352-P305+P351+P338+P310
Hazard Codes: Xn
Risk Statements: 22 · 22-37/38
Safety Statements: 26 · 26-39
WGK Germany: 3 · 3
HazardClass: IRRITANT
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.