(2-chlorophenyl)methanethiol

• ChemBase ID: 149329
• Molecular Formular: C7H7ClS
• Molecular Mass: 158.64848
• Monoisotopic Mass: 157.9956989
• SMILES: c1ccc(c(c1)CS)Cl
• Canonical SMILES: SCc1ccccc1Cl
• InChI: InChI=1S/C7H7ClS/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2
• InChIKey: WWFIIZLHSNBNTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chlorophenyl)methanethiol
• IUPAC Traditional name: (2-chlorophenyl)methanethiol
• Synonyms: 2-Chlorobenzyl mercaptan; 2-Chlorobenzenemethanethiol; 2-Chloro-alpha-toluenethiol; 2-Chlorobenzyl mercaptan; 2-氯苯甲基硫醇; 2-氯苄硫醇

Database IDs

• CAS Number: 39718-00-8
• EC Number: 254-602-5
• MDL Number: MFCD00004868
• Beilstein Number: 2042183
• PubChem SID: 162243496; 24855587
• PubChem CID: 580759

CALCULATED PROPERTIES

• Acid pKa: 9.917492
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.0612948
• LogD (pH = 7.4): 3.060088
• Log P: 3.06131
• Molar Refractivity: 43.7073 cm^3
• Polarizability: 17.086025 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120-121 °C/25 mmHg(lit.); 120-122°C/25mm
• Flash Point: 69°C(156°F)
• Density: 1.220; 1.221 g/mL at 25 °C(lit.)
• Refractive Index: 1.5910; n20/D 1.5904(lit.)

Safety Information

• Storage Warning: Air Sensitive
• 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: 23-26-36/37-45; 26-36
• 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: 97%; 98%
• Linear Formula: ClC6H4CH2SH

DETAILS

Sigma Aldrich - 257427

Packaging
5, 25 g in glass bottle