2-Chloro-1-methyl-1H-imidazole-5-carboxylic acid

HCID 53424429CAS 869002-61-9

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Basic information

Standard SMILES: Cn1c(C(=O)O)cnc1Cl
InChIKey: XSMYIPIZQODQQW-UHFFFAOYSA-N
Molecular formula: C5H5ClN2O2
Average molar mass: 160.56 g/mol
Monoisotopic mass: 160.0039551

Names & identifiers

Preferred name: 2-Chloro-1-methyl-1H-imidazole-5-carboxylic acid
IUPAC: 2-chloro-3-methylimidazole-4-carboxylic acid
English name: 2-CHLORO-3-METHYL-3H-IMIDAZOLE-4-CARBOXYLIC ACID
Molecular formula: C5H5ClN2O2
Molecular weight: 160.56

Names & synonyms

869002-61-92-CHLORO-1-METHYL-1H-IMIDAZOLE-5-CARBOXYLIC ACIDDTXSID20698509RefChem:258346DTXCID20649258891-777-22-CHLORO-3-METHYLIMIDAZOLE-4-CARBOXYLIC ACID2-CHLORO-3-METHYL-3H-IMIDAZOLE-4-CARBOXYLIC ACIDMFCD10696274SCHEMBL3400738XSMYIPIZQODQQW-UHFFFAOYSA-NUJB00261

Show more names

1H-Imidazole-5-carboxylic acid, 2-chloro-1-methyl-

AKOS006305538AB56929AT20498DB-355574CS-02450442-chloro-3-methyl-imidazole-4-carboxylic acidEN300-2985552-CHLORO-1-METHYL-1H-IMIDAZOLE-5-CARBOXYLICACID

Database identifiers

CAS: 869002-61-9
PubChem CID: 53424429
DTXSID: DTXSID20698509
EC Number: 891-777-2

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 153

Physicochemical properties

Boiling point: 396.4 · 396.4±34.0 °C(Predicted)
Density: 1.56 · 1.56±0.1 g/cm3(Predicted)
pka: 3.63 · 3.63±0.25(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501