5,6-Dimethoxybenzimidazole

HCID 601221

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Basic information

CAS: 72721-02-9
Standard SMILES: COc1cc2nc[nH]c2cc1OC
InChIKey: BTWUUHKQHOSMIN-UHFFFAOYSA-N
Molecular formula: C9H10N2O2
Average molar mass: 178.19 g/mol
Monoisotopic mass: 178.07422756

Names & identifiers

Preferred name: 5,6-Dimethoxybenzimidazole
IUPAC: 5,6-dimethoxy-1H-benzimidazole
English name: 5,6-Dimethoxybenzimidazole
Molecular formula: C9H10N2O2
Molecular weight: 178.19

Names & synonyms

5,6-Dimethoxybenzimidazole72721-02-9DTXSID00345024RefChem:298692DTXCID10296098BTWUUHKQHOSMIN-UHFFFAOYSA-N5,6-dimethoxy-1H-benzo[d]imidazole5,6-Dimethoxy-1H-benzimidazole5,6-Dimethoxy-1H-benzoimidazoleMFCD006124615,6-dimethoxy-1H-1,3-benzodiazole5,6-dimethoxy-1H-1,3-benzimidazole

Show more names

1H-Benzimidazole,5,6-dimethoxy-(9CI)

F3308-28151H-Benzimidazole, 5,6-dimethoxy-5,6-dimethoxy-benzimidazolSCHEMBL953077SCHEMBL151566995,6-Dimethoxy-benzo[d]imidazoleSMSSF-05365255,6-Dimethoxy-1H-benzimidazole #

Database identifiers

CAS: 72721-02-9
PubChem CID: 601221
DTXSID: DTXSID00345024
EC Number: 676-939-0
Nikkaji: J2.793.566D

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 47.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 177

Physicochemical properties

Melting point: 183 · 183-189°C
Boiling point: 398.6 · 398.6±22.0 °C(Predicted)
Density: 1.245 · 1.245±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
form: solid
pka: 13.46 · 13.46±0.30(Predicted)
color: Off-white to yellow
CAS DataBase Reference: 72721 · 72721-02-9(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Hazard Note: Irritant
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.