CAS 94-52-0 5-Nitrobenzimidazole (HCID 7195)

Names & identifiers

Preferred name: 5-Nitrobenzimidazole
IUPAC: 6-nitro-1H-benzimidazole
English name: 5-Nitrobenzimidazole
Molecular formula: C7H5N3O2
Molecular weight: 163.13

Names & synonyms

5-NITROBENZIMIDAZOLE94-52-06-Nitrobenzimidazole5-Nitro-1H-benzimidazole1H-Benzimidazole, 5-nitro-1H-Benzimidazole, 6-nitro-5(6)-Nitrobenzimidazole6-Nitro-benzimidazoleBenzimidazole, 5-nitro-Benzimidazole, 6-nitro-NCI-C01912CCRIS 442

Show more names

5-NITRO-1H-BENZO[D]IMIDAZOLEBIO-FARMA BF0024076-nitrobenzimdazole6-nitro-benzimidazo5-Nrtiobenzimidazole5-nitro-benzimidazol6-nitro-benzimidazol

DTXSID8020965HSDB 2864NSC 3068EINECS 202-341-2A7V95AYT2TNSC 58858AI3-52609Benzimidazole, 5(or 6)-nitro-

Database identifiers

CAS: 94-52-0
PubChem CID: 7195
DTXSID: DTXSID8020965
ChEMBL: CHEMBL164921
UNII: A7V95AYT2T
EC Number: 202-341-2
Nikkaji: J68.954H

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 74.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 192

Physicochemical properties

Melting point: 207 · 207-210 °C
Boiling point: 290.19 °C · 290.19°C (rough estimate)
Density: 1.4141 · 1.4141 (rough estimate)
bulk density: 270 kg/m3 · 270kg/m3
refractive index: 1.55 · 1.5500 (estimate)
storage temp.: 30 °C · Store below +30°C.
solubility: 0.5 g/l · 0.5g/l
pka: 10.95 · 10.95±0.10(Predicted)
form: Solid
color: Light Beige
PH: 6 · 6 (10g/l, H2O, 20℃)(slurry)
Water Solubility: 0.01 g/100 · <0.01 g/100 mL at 16.5 ºC
BRN: 7926 · 7926
Henry's Law Constant: 2.7 · 2.7×101 mol/(m3Pa) at 25℃, HSDB (2015)
Stability: Stable. Combustible. Incompatible with strong oxidizing agents, strong bases.
InChI: 1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)
InChIKey: XPAZGLFMMUODDK-UHFFFAOYSA-N
SMILES: [N+](=O)([O-])c1cc2[nH]cnc2cc1
Toxicology and Carcinogenesis: 6 · Bioassay of 6-Nitrobenzimidazole for Possible Carcinogenicity (CASRN 94-52-0)
CAS DataBase Reference: 94 · 94-52-0(CAS DataBase Reference)
FDA UNII: 7 V95AYT2T · A7V95AYT2T
EPA Substance Registry System: 5 · 5-Nitrobenzimidazole (94-52-0)
UNSPSC Code: 12352102 · 12352102
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-40-22
Safety Statements: 26 · 26-45-36/37
RIDADR: 2811 · 2811
WGK Germany: 3 · 3
RTECS: 9800000 · DD9800000
TSCA: TSCA listed
HS Code: 29339990 · 29339990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Hazardous Substances Data: 94 · 94-52-0(Hazardous Substances Data)

Safety & regulation

Safety data

wgk: 3
tsca: TSCA listed
rtecs: DD9800000
ridadr: 2811
hs_code: 29339990
risk_code: 36/37/38-40-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-45-36/37
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338
Hazardous Substances Data: 94-52-0(Hazardous Substances Data)

Chemistry & industry

Applications · 3 items

UsesAntifogging agent in photographic developers.

Uses5-Nitrobenzimidazole acts as a reagent in the synthesis of benzimidazoles derivatives with antibacterial and antifungal activities. It also functions as a reagent in the synthesis of xanthine oxidase, a key enzyme that catalyze xanthine to uric acid causing hyperuricemia in humans.

General DescriptionOff-white to pale yellow fluffy powder.

Upstream & downstream products

Upstream raw materials

Downstream products

Pigment Red 176 1H-Benzimidazole,1-methyl-5-nitro-(9CI)5-Aminobenzimidazole Nsc170648

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海康朗生物科技有限公司021-61998208 18217752821 · [email protected]

Related reactions

49 records

New reaction record

HRID 5036As reactantuspto-grants-1993_09

HRID 26704As productuspto-grants-1979_04

HRID 176054As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 177638As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 268241As reactantuspto-grants-1976_03

HRID 268282As reactantuspto-grants-1976_03

HRID 304761As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 358994As reactantuspto-grants-1991_03

Compound notes

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Basic information