CAS 330793-38-9 4-Bromo-2-methoxybenzonitrile (HCID 22346702)

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Basic information

CAS: 330793-38-9
Standard SMILES: COc1cc(Br)ccc1C#N
InChIKey: QRUOZMVYROKPOO-UHFFFAOYSA-N
Molecular formula: C8H6BrNO
Average molar mass: 212.04 g/mol
Monoisotopic mass: 210.96327591

Names & identifiers

Preferred name: 4-Bromo-2-methoxybenzonitrile
IUPAC: 4-bromo-2-methoxybenzonitrile
English name: 4-BROMO-2-METHOXY-BENZONITRILE
Molecular formula: C8H6BrNO
Molecular weight: 212.04

Names & synonyms

4-Bromo-2-methoxybenzonitrile330793-38-9DTXSID60625076RefChem:290754DTXCID00575829800-749-04-BROMO-2-METHOXY-BENZONITRILE2-methoxy-4-bromobenzonitrileMFCD06738651Benzonitrile, 4-bromo-2-methoxy-SCHEMBL286644AKOS005147317

Show more names

AB27561AS-2909CS-W00332STL480848CS-W003329FS-2698SY023678EN300-121031

Database identifiers

CAS: 330793-38-9
PubChem CID: 22346702
DTXSID: DTXSID60625076
EC Number: 800-749-0

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 33 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 174

Physicochemical properties

Boiling point: 289.1 · 289.1±20.0 °C(Predicted)
Density: 1.56 · 1.56±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: crystalline solid
color: Off-white
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36/37/39
RIDADR: 3439 · 3439
HazardClass: 6.1 · 6.1
PackingGroup: Ⅲ
HS Code: 2926907090 · 2926907090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

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, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.