3-Amino-4-mercaptobenzotrifluoride hydrochloride

C₇H₇ClF₃NSCAS 4274-38-8229.65 g/mol

Open in Covalent MOL file

Alkyl halide Primary amine Thiol

Properties

Molecular formula: C₇H₇ClF₃NS
Molar mass: 229.65 g/mol
Exact mass: 228.9940 Da
Melting point: 200–202 °C
logP: 3.00Crippen estimate
Polar surface area: 26.0 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 0

Hazards

Danger

H302 Harmful if swallowedAcute toxicity, oral
H312 Harmful in contact with skinAcute toxicity, dermal
H314 Causes severe skin burns and eye damageSkin corrosion/irritation
H317 May cause an allergic skin reactionSensitization, Skin
H332 Harmful if inhaledAcute toxicity, inhalation
H373 ** May causes damage to organs through prolonged or repeated exposureSpecific target organ toxicity, repeated exposure
H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard

Harmonised EU classification (CLP Annex VI, index 612-221-00-5), via PubChem.

Precautionary statements

P260, P261, P264, P270, P271, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P333+P317, P362+P364, P363, P391, P405, P501

Identifiers

CAS number

4274-38-8

SMILES

Cl.Nc1cc(C(F)(F)F)ccc1S

InChIKey

FIAGYDIJZOWVAB-UHFFFAOYSA-N

InChI

InChI=1S/C7H6F3NS.ClH/c8-7(9,10)4-1-2-6(12)5(11)3-4;/h1-3,12H,11H2;1H

Weigh it out

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

Names and synonyms

6 names

Benzenethiol, 2-amino-4-(trifluoromethyl)-, hydrochloride (1:1)
p-Toluenethiol, 2-amino-α,α,α-trifluoro-, hydrochloride
Benzenethiol, 2-amino-4-(trifluoromethyl)-, hydrochloride
4-Trifluoromethyl-2-aminothiophenol hydrochloride
2-Amino-4-(trifluoromethyl)benzenethiol hydrochloride
2-Amino-4-(trifluoromethyl)benzene-1-thiol hydrochloride

Work with 3-Amino-4-mercaptobenzotrifluoride hydrochloride

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

3,4-Diaminobenzotrifluoride368-71-858 % similar 2,5-Bis(trifluoromethyl)aniline328-93-855 % similar 2-Fluoro-5-(trifluoromethyl)aniline535-52-453 % similar 2-Iodo-5-(trifluoromethyl)aniline105202-02-651 % similar 2-Chloro-5-(trifluoromethyl)aniline121-50-651 % similar 2-Methyl-5-(trifluoromethyl)aniline25449-96-151 % similar 2-Bromo-5-trifluoromethylaniline454-79-551 % similar 2,4-Bis(trifluoromethyl)aniline367-71-550 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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