Basic information
- CAS
615-16-7- Standard SMILES
O=c1[nH]c2ccccc2[nH]1- InChIKey
SILNNFMWIMZVEQ-UHFFFAOYSA-N- Molecular formula
- C7H6N2O
- Average molar mass
- 134.14 g/mol
- Monoisotopic mass
- 134.04801281
Overview
structure in first source
Names & identifiers
- Preferred name
- 2-Hydroxy benzimidazole
- IUPAC
- 1,3-dihydrobenzimidazol-2-one
- English name
- 2-Hydroxybenzimidazole
- Molecular formula
- C7H6N2O
- Molecular weight
- 134.14
Names & synonyms
2-hydroxy benzimidazoleRefChem:4655332-Hydroxybenzimidazole615-16-7o-Phenyleneurea1H-Benzimidazol-2-ol2-BENZIMIDAZOLINONE2-Benzimidazolol2-Benzimidazolone1,3-dihydrobenzimidazol-2-one102976-62-52H-Benzimidazol-2-one, 1,3-dihydro-
Show more names
1H-BENZO[D]IMIDAZOL-2(3H)-ONE1,3-dihydro-2H-benzo[d]imidazol-2-one1H-benzo[d]iMidazol-2-ol1,3-DIHYDRO-BENZOIMIDAZOL-2-ONERabeprazole Sodium Impurity K
1,3-Dihydro-2H-benzimidazol-2-one2(3H)-Benzimidazolone2-OxobenzimidazoleBenzamidazole-2(3H)-one2H-Benzimidazol2(3H)-OxobenzimidazoleN,N'-(1,2-Phenyleneurea)NSC 10383
Database identifiers
- CAS
615-16-7- PubChem CID
- 11985
- DTXSID
DTXSID0060642- ChEMBL
CHEMBL2152713- UNII
- CV8118UZEW
- EC Number
- 210-412-4
- Nikkaji
- J4.402D
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 41.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 142
Experimental & physicochemical properties
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
LogP1.12
Physicochemical properties
- Melting point
- 300 °C · >300 °C (lit.)
- Boiling point
- 247.23 °C · 247.23°C (rough estimate)
- Density
- 1.2296 · 1.2296 (rough estimate)
- refractive index
- 1.588 · 1.5880 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 0.543 g/l · 0.543g/l
- form
- Crystalline Powder
- pka
- 11.95 · 11.95±0.10(Predicted)
- color
- Off-white to pale brown
- Water Solubility
- insoluble
- BRN
- 119866 · 119866
- InChI
- 1S/C7H6N2O/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)
- InChIKey
- SILNNFMWIMZVEQ-UHFFFAOYSA-N
- SMILES
- O=C1Nc2ccccc2N1
- LogP
- 1.17 at · 1.17 at 23℃ and pH6.2-6.4
- CAS DataBase Reference
- 615 · 615-16-7(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 8118 UZEW · CV8118UZEW
- NIST Chemistry Reference
- 2 H-Benzimidazol-2-one, · 2H-Benzimidazol-2-one, 1,3-dihydro-(615-16-7)
- EPA Substance Registry System
- 2 H-Benzimidazol-2-one, · 2H-Benzimidazol-2-one, 1,3-dihydro- (615-16-7)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 301 · P301+P312+P330
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 22 · 22-24/25-37/39
- WGK Germany
- 1 · 1
- RTECS
- 1625000 · DE1625000
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HS Code
- 29339990 · 29339990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
- Toxicity
- 50 scu-mus: · LD50 scu-mus: 620 mg/kg ARZNAD 8,42,58
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (99.1%): 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 109 reports by companies from 5 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationStatus: Active Update: 13-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/1876
Hazard Classes and CategoriesAcute Tox. 4 (99.1%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- DE1625000
- hs_code
- 29339990
- Toxicity
- LD50 scu-mus: 620 mg/kg ARZNAD 8,42,58
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 22-24/25-37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P301+P312+P330
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2H-Benzimidazol-2-one, 1,3-dihydro-: ACTIVE
Applications
Uses2-Hydroxybenzimidazole (Lansoprazole EP Impurity D(Rabeprazole EP Impurity K)) is a metabolite of the neuroleptic Droperidol (D679500).
UsesA metabolite of the neuroleptic Droperidol (D679500).
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
47 records
Compound notes
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