5-Methylbenzimidazolone

HCID 223134

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 5400-75-9
Standard SMILES: Cc1ccc2[nH]c(=O)[nH]c2c1
InChIKey: CTCHXZUMFHNSHM-UHFFFAOYSA-N
Molecular formula: C8H8N2O
Average molar mass: 148.16 g/mol
Monoisotopic mass: 148.06366288

Names & identifiers

Preferred name: 5-Methylbenzimidazolone
IUPAC: 5-methyl-1,3-dihydrobenzimidazol-2-one
English name: 5-METHYL-1,3-DIHYDRO-BENZIMIDAZOL-2-ONE
Molecular formula: C8H8N2O
Molecular weight: 148.16

Names & synonyms

5400-75-95-Methyl-1,3-dihydro-2H-benzimidazol-2-one2H-Benzimidazol-2-one, 1,3-dihydro-5-methyl-5-METHYLBENZOIMIDAZOL-2(3H)-ONE5-Methylbenzimidazolone3G2CJM7V6A5-Methyl-2-benzimidazolinoneNSC-103842-Benzimidazolinone, 5-methyl-5-Methyl-2(3H)-benzimidazolone5-Methylbenzimidazole-2-oneDTXSID90278872

Show more names

5-Methylbenzimidazol-2(3H)-one1H-Benzimidazol-2-ol, 5-methyl-5-Methyl-1H-benzimidazol-2(3H)-one5-Methyl-1H-benzo[d]imidazol-2(3H)

1,3-Dihydro-5-methyl-2H-Benzimidazol-2-oneRefChem:103175DTXCID60230028695-910-3CTCHXZUMFHNSHM-UHFFFAOYSA-N5-Methyl-1H-benzo[d]imidazol-2(3H)-one5-methyl-1,3-dihydrobenzimidazol-2-one5-methyl-1,3-dihydro-benzimidazol-2-one

Database identifiers

CAS: 5400-75-9
PubChem CID: 223134
DTXSID: DTXSID90278872
UNII: 3G2CJM7V6A
EC Number: 695-910-3
Nikkaji: J26.611F

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 41.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 181

Physicochemical properties

Melting point: 292 °C · 292 °C(Solv: ethanol (64-17-5))
Boiling point: 147.7 · 147.7±10.0 °C(Predicted)
Density: 1.201 · 1.201±0.06 g/cm3(Predicted)
storage temp.: 2 · Sealed in dry,2-8°C
form: solid
pka: 12.26 · 12.26±0.30(Predicted)
color: Off-white to light yellow
FDA UNII: 3 G2CJM7V6A · 3G2CJM7V6A
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
HazardClass: IRRITANT
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): 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 106 reports by companies from 2 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2933998090
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H302-H315-H319-H332-H335
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses5-Methyl-1H-benzo[d]imidazol-2(3H)-one is used in the preparation and structure activity relations of benzimidazolone as activators of chloride secretion and design of potential therapeutics for cystic fibrosis and chronic obstructive pulmonary disease