2-amino-4-(trifluoromethyl)benzene-1-thiol hydrochloride

• ChemBase ID: 6945
• Molecular Formular: C7H7ClF3NS
• Molecular Mass: 229.6503896
• Monoisotopic Mass: 228.99398257
• SMILES: FC(F)(F)c1cc(N)c(cc1)S.Cl
• Canonical SMILES: Sc1ccc(cc1N)C(F)(F)F.Cl
• InChI: InChI=1S/C7H6F3NS.ClH/c8-7(9,10)4-1-2-6(12)5(11)3-4;/h1-3,12H,11H2;1H
• InChIKey: FIAGYDIJZOWVAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(trifluoromethyl)benzene-1-thiol hydrochloride
• IUPAC Traditional name: 2-amino-4-(trifluoromethyl)benzenethiol hydrochloride
• Synonyms: 3-Amino-4-mercaptobenzotrifluoride hydrochloride; 2-Amino-4-(trifluoromethyl)benzenethiol hydrochloride; 2-Amino-4-(trifluoromethyl)benzenethiol hydrochloride; 3-Amino-4-mercaptobenzotrifluoride hydrochloride; 2-Amino-4-(trifluoromethyl)thiophenol hydrochloride; 2-Thio-5-(trifluoromethyl)aniline hydrochloride; 2-Amino-4-(trifluoromethyl)thiophenol hydrochloride 98%; 2-氨基-4-(三氟甲基)苯硫酚 盐酸盐; 2-氨基-4-(三氟甲基)硫代苯酚 盐酸盐

Database IDs

• CAS Number: 4274-38-8
• EC Number: 429-560-8
• MDL Number: MFCD00042600
• Beilstein Number: 4273774
• PubChem SID: 160970252; 24862567
• PubChem CID: 2734678

CALCULATED PROPERTIES

• Acid pKa: 5.296584
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.7850434
• LogD (pH = 7.4): 0.7803271
• Log P: 2.0763469
• Molar Refractivity: 44.7419 cm^3
• Polarizability: 15.681809 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-190°C; 186-190°C; 196-198 °C(lit.); 196-198°C
• Density: 2.46

Safety Information

• Storage Warning: Hygroscopic; Irritant/Harmful/Stench; TOXIC
• European Hazard Symbols: Corrosive (C); Nature polluting (N); X; Harmful (Xn)
• UN Number: UN1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 20/21/22-34-43-48/22-50; 20/21/22-36/37/38
• Safety Statements: 26-36/37/39-45-61; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H314-H318-H373-H400-H302-H312-H332-H317
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280-P273-P303+P361+P353-P305+P351+P338-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: H2NC6H3(CF3)SH · HCl

DETAILS

Sigma Aldrich - 365734

Packaging
5, 25 g in glass bottle