2-Nitro-4-(trifluoromethyl)benzene-1-sulfonyl chloride

C₇H₃ClF₃NO₄SCAS 837-95-6289.61 g/mol

Open in Covalent MOL file

Alkyl halide Nitro

Properties

Molecular formula: C₇H₃ClF₃NO₄S
Molar mass: 289.61 g/mol
Exact mass: 288.9423 Da
logP: 2.54Crippen estimate
Polar surface area: 77.3 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage86.7% of notifiers
H335 May cause respiratory irritation91.1% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

837-95-6

SMILES

C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])S(=O)(=O)Cl

InChIKey

KXEMVGQZZLRLBE-UHFFFAOYSA-N

InChI

InChI=1S/C7H3ClF3NO4S/c8-17(15,16)6-2-1-4(7(9,10)11)3-5(6)12(13)14/h1-3H

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

Names and synonyms

1 names

2-Nitro-4-(trifluoromethyl)benzenesulfonyl chloride

Work with 2-Nitro-4-(trifluoromethyl)benzene-1-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

2,4-Dinitrobenzenesulfonyl chloride1656-44-663 % similar 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene121-17-560 % similar 2,5-Bis(trifluoromethyl)nitrobenzene320-88-759 % similar 2-Chloro-4-(trifluoromethyl)benzenesulfonyl chloride175205-54-657 % similar 4-Fluoro-3-nitrobenzotrifluoride367-86-257 % similar 2-Nitrobenzenesulfonyl chloride1694-92-456 % similar 2,5-Bis(trifluoromethyl)benzenesulfonyl chloride351003-22-056 % similar 4-Bromo-3-nitrobenzotrifluoride349-03-156 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Nitro-3-(trifluoromethyl)benzenesulfonyl chloride39234-83-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook