1-Methyl-1H-imidazole-4-sulfonyl chloride

C₄H₅ClN₂O₂SCAS 137049-00-4180.61 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₄H₅ClN₂O₂S
Molar mass: 180.61 g/mol
Exact mass: 179.9760 Da
logP: 0.35Crippen estimate
Polar surface area: 52.0 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed33.3% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage33.3% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P363, P403+P233, P405, P501

Identifiers

CAS number

137049-00-4

SMILES

CN1C=C(N=C1)S(=O)(=O)Cl

InChIKey

KXUGUWTUFUWYRS-UHFFFAOYSA-N

InChI

InChI=1S/C4H5ClN2O2S/c1-7-2-4(6-3-7)10(5,8)9/h2-3H,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 1-Methyl-1H-imidazole-4-sulfonyl chloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,2-Dimethyl-1H-imidazole-4-sulfonyl chloride137049-02-646 % similar 1-Methyl-1H-imidazole-4-carbaldehyde17289-26-840 % similar Pyridine-2-sulfonyl chloride66715-65-940 % similar 4-Bromo-1-methyl-1H-imidazole25676-75-939 % similar 4-Iodo-1-methyl-1H-imidazole71759-87-039 % similar 1-Methyl-4-nitroimidazole3034-41-137 % similar 1-Methyl-1H-imidazole-4-carboxylic acid41716-18-137 % similar (1-Methyl-1H-imidazol-4-yl)methanamine486414-83-936 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1-Methyl-1H-pyrazole-3-sulfonyl chloride89501-90-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook