6-Bromo-1H-benzimidazole

HCID 785299CAS 4887-88-1

Substructure search Find similar structures

Basic information

Standard SMILES: Brc1ccc2nc[nH]c2c1
InChIKey: GEDVWGDBMPJNEV-UHFFFAOYSA-N
Molecular formula: C7H5BrN2
Average molar mass: 197.03 g/mol
Monoisotopic mass: 195.96361026

Names & identifiers

Preferred name: 6-Bromo-1H-benzimidazole
IUPAC: 6-bromo-1H-benzimidazole
English name: 5-Bromo-1H-benzimidazole
Molecular formula: C7H5BrN2
Molecular weight: 197.03

Names & synonyms

6-bromo-1H-benzimidazoleDTXSID30964126RefChem:540600DTXCID208903095-Bromo-1H-benzimidazole4887-88-15-Bromo-1H-benzo[d]imidazole5-BROMOBENZIMIDAZOLE6-bromo-1H-benzo[d]imidazole5-bromo-1H-1,3-benzodiazoleMFCD001600016-Bromobenzimidazole

Show more names

5-BROMO-1H-BENZOIMIDAZOLE6-Bromobenzimidazole>5-BROMO-1H-BENZIMIDAZOLE1H-BenziMidazole, 6-broMo-6-BroMo-1H-benziMidazole 97%

1H-Benzimidazole, 5-bromo-F2163-00045-bromo-be5-Bromo benzimidazole5-bromo-benzimidazole6-bromo benzimidazolePotassium Bis(trimethylsilyl)amide, 1M THFA7356

Database identifiers

CAS: 4887-88-1
PubChem CID: 785299
DTXSID: DTXSID30964126
EC Number: 626-238-0
Nikkaji: J1.168.833K

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 28.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 129

Physicochemical properties

Melting point: 130 °C · 130 °C
Boiling point: 417.4 · 417.4±18.0 °C(Predicted)
Density: 1.77 · 1.770±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 11.19 · 11.19±0.30(Predicted)
color: White to Yellow to Orange
InChI: InChI=1S/C7H5BrN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)
InChIKey: GEDVWGDBMPJNEV-UHFFFAOYSA-N
SMILES: C1NC2=CC(Br)=CC=C2N=1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38-36-22
Safety Statements: 22 · 22-26-36/37/39
WGK Germany: 3 · 3
HS Code: 2933998090 · 2933998090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 4 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.7%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2933998090
risk_code: 20/21/22-36/37/38-36-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 22-26-36/37/39
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Applications

Uses5-Bromo-1H-benzimidazole is a key intermediate in the synthesis of various organic compounds, especially in the fields of medicine and chemical research.