Basic information
- Standard SMILES
Clc1nc2ccccc2[nH]1- InChIKey
AYPSHJCKSDNETA-UHFFFAOYSA-N- Molecular formula
- C7H5ClN2
- Average molar mass
- 152.58 g/mol
- Monoisotopic mass
- 152.01412584
Names & identifiers
- Preferred name
- 2-Chlorobenzimidazole
- IUPAC
- 2-chloro-1H-benzimidazole
- English name
- 2-Chlorobenzimidazole
- Molecular formula
- C7H5ClN2
- Molecular weight
- 152.58
Names & synonyms
2-Chlorobenzimidazole4857-06-12-Chloro-1H-benzimidazole1H-Benzimidazole, 2-chloro-5F4MJ5PT4KNSC-111358DTXSID8063626EINECS 225-453-3NSC 111358RefChem:86453DTXCID4040630AYPSHJCKSDNETA-UHFFFAOYSA-N
Show more names
AKOS B028974TIMTEC-BB SBB006585oro-1H-benzimidazoL2-ChlorobenzimidazolEmestine Impurity 11
InChI=1/C7H5ClN2/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,102-chloro-1H-benzo[d]imidazole2-chloro-1h-benzoimidazoleBenzimidazole, 2-chloro-MFCD000519442-Chloro-1H-1,3-Benzodiazole2-Chloro-1H-1,3-benzimidazole2-chloranyl-1~{H}-benzimidazole
Database identifiers
- CAS
4857-06-1- PubChem CID
- 78572
- DTXSID
DTXSID8063626- UNII
- 5F4MJ5PT4K
- EC Number
- 225-453-3
- Nikkaji
- J262.494J
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 28.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 129
Physicochemical properties
- Melting point
- 207 · 207-211 °C (lit.)
- Boiling point
- 250.67 °C · 250.67°C (rough estimate)
- Density
- 1.2763 · 1.2763 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- pka
- 9.81 · 9.81±0.10(Predicted)
- form
- Crystalline Powder
- color
- Beige to brown
- Water Solubility
- Insoluble in water.
- Sensitive
- Moisture Sensitive
- BRN
- 116526 · 116526
- InChI
- InChI=1S/C7H5ClN2/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)
- InChIKey
- AYPSHJCKSDNETA-UHFFFAOYSA-N
- SMILES
- C1(Cl)NC2=CC=CC=C2N=1
- CAS DataBase Reference
- 4857 · 4857-06-1(CAS DataBase Reference)
- FDA UNII
- 5 F4MJ5PT4K · 5F4MJ5PT4K
- NIST Chemistry Reference
- 2 · 2-Chlorobenzimidazole(4857-06-1)
- EPA Substance Registry System
- 1 H-Benzimidazole, · 1H-Benzimidazole, 2-chloro- (4857-06-1)
- UNSPSC Code
- 12352100 · 12352100
- 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
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-37/39
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HS Code
- 29332900 · 29332900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 1.3% (1 of 79) of reports.
Warning
H315 (98.7%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 79 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (98.7%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29332900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36-37/39
- 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
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1H-Benzimidazole, 2-chloro-: INACTIVE
Applications
Uses2-Chlorobenzimidazole is mainly used for the synthesis of medicine and as an intermediate in organic synthesis.
General Description2-Chlorobenzimidazole can be synthesized by reacting benzimidazole-2-one with phosphoryl chloride in the presence of phenol.
Upstream & downstream products
Downstream products
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Related reactions
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