2-chloro-6-methyl-1H-1,3-benzodiazole

HCID 11629655CAS 4887-94-9

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Basic information

Standard SMILES: Cc1ccc2nc(Cl)[nH]c2c1
InChIKey: KBSHNSLMNALPCU-UHFFFAOYSA-N
Molecular formula: C8H7ClN2
Average molar mass: 166.61 g/mol
Monoisotopic mass: 166.0297759

Names & identifiers

Preferred name: 2-chloro-6-methyl-1H-1,3-benzodiazole
IUPAC: 2-chloro-6-methyl-1H-benzimidazole
English name: 1H-Benzimidazole,2-chloro-5-methyl-(9CI)
Molecular formula: C8H7ClN2
Molecular weight: 166.61

Names & synonyms

2-chloro-6-methyl-1H-1,3-benzodiazoleRefChem:469681841-058-44887-94-92-Chloro-5-methyl-1H-benzo[d]imidazole2-chloro-5-methylbenzimidazole2-chloro-6-methyl-1H-benzimidazole2-chloro-5-methyl-1H-benzimidazole1H-Benzimidazole,2-chloro-5-methyl-(9CI)MFCD110466722-CHLORO-5-METHYL-1H-1,3-BENZODIAZOLE1H-benzimidazole, 2-chloro-5-methyl-, hydrochloride

Show more names

2-chloro-5-methyl-1H-benzimidazole()1H-Benzimidazole, 2-chloro-6-methyl-2-chloro-6-methyl-1H-benzo[d]imidazole

2-chloro-6-methyl-1H-benzoimidazoleSCHEMBL827359SCHEMBL3490546SCHEMBL28246494DTXSID70469680KBSHNSLMNALPCU-UHFFFAOYSA-NALBB-016175XH0011

Database identifiers

CAS: 4887-94-9
PubChem CID: 11629655
DTXSID: DTXSID70469680
EC Number: 841-058-4

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 28.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 151

Physicochemical properties

Melting point: 176 · 176-180 °C
Boiling point: 339.9 · 339.9±35.0 °C(Predicted)
Density: 1.351 · 1.351±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 9.84 · 9.84±0.10(Predicted)
form: solid
Appearance: Off-white to light yellow Solid
InChI: 1S/C8H7ClN2/c1-5-2-3-6-7(4-5)11-8(9)10-6/h2-4H,1H3,(H,10,11)
InChIKey: KBSHNSLMNALPCU-UHFFFAOYSA-N
UNSPSC Code: 12352101 · 12352101
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 233 · P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 1 Aquatic · Aquatic Acute 1Aquatic Chronic 1Eye Irrit. 2Skin Irrit. 2Skin Sens. 1

Safety & regulation

Safety data

wgk: WGK 3
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H332-H335
Hazard Classifications: Aquatic Acute 1Aquatic Chronic 1Eye Irrit. 2Skin Irrit. 2Skin Sens. 1
Precautionary statements: P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501

Chemistry & industry

Applications · 1 item

Uses2-Chloro-5-methylbenzimidazole acts as a reagent for the design and synthesis of prostate cancer antigen-1 (PCA-1/ALKBH3) inhibitors as anti-prostate cancer drug, synthesis of unsymmetrical 2,2’-bisbenzimidazole sulfide of pharmacological interest.