(4-chlorophenyl)methanethiol

• ChemBase ID: 74273
• Molecular Formular: C7H7ClS
• Molecular Mass: 158.64848
• Monoisotopic Mass: 157.9956989
• SMILES: SCc1ccc(cc1)Cl
• Canonical SMILES: SCc1ccc(cc1)Cl
• InChI: InChI=1S/C7H7ClS/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
• InChIKey: GKQXPTHQTXCXEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorophenyl)methanethiol
• IUPAC Traditional name: 4-chlor-benzylthiol
• Synonyms: 4-Chloro-alpha-toluenethiol; 4-Chlorobenzyl mercaptan; 4-Chlorobenzyl mercaptan; 4-Chlorobenzenemethanethiol; 4-Chlorobenzenemethanethiol; 4-Chlorobenzyl mercaptan; 4-氯苯甲基硫醇; 4-氯苄硫醇

Database IDs

• CAS Number: 6258-66-8
• EC Number: 228-395-7
• MDL Number: MFCD00004870
• Beilstein Number: 606496
• PubChem SID: 24892538; 162039192
• PubChem CID: 80409

CALCULATED PROPERTIES

• Acid pKa: 9.931166
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.0612953
• LogD (pH = 7.4): 3.0601256
• Log P: 3.06131
• Molar Refractivity: 43.7073 cm^3
• Polarizability: 17.081993 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 19-20 °C(lit.); 19-20°C; 19-20°C
• Boiling Point: 120-121°C/25mm; 234°C
• Flash Point: 170.6 °F; 76°C(168°F); 77 °C
• Density: 1.202; 1.202 g/mL at 25 °C(lit.)
• Refractive Index: 1.5895; 1.5904; n20/D 1.5893(lit.)

Safety Information

• Storage Warning: Air Sensitive; Irritant/Stench
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 22-23-36/37/38; 36/37/38
• Safety Statements: 23-26-36/37; 26-36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H315-H319-H335-H227
• GHS Precautionary statements: P260-P280H-P305+P351+P338-P309-P310; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: ClC6H4CH2SH

DETAILS

Sigma Aldrich - C28707

Packaging
25, 100 g in glass bottle