2-chlorobenzene-1-carbothioamide

• ChemBase ID: 86638
• Molecular Formular: C7H6ClNS
• Molecular Mass: 171.64724
• Monoisotopic Mass: 170.99094788
• SMILES: S=C(c1ccccc1Cl)N
• Canonical SMILES: NC(=S)c1ccccc1Cl
• InChI: InChI=1S/C7H6ClNS/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H2,9,10)
• InChIKey: FLQYOORLPNYQEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorobenzene-1-carbothioamide
• IUPAC Traditional name: 2-chlorobenzenecarbothioamide
• Synonyms: 2-Chlorothiobenzamide; 2-Chlorobenzene-1-carbothioamide; 2-CHLOROTHIOBENZAMIDE; 2-氯硫代苯甲酰胺

Database IDs

• CAS Number: 15717-17-6
• MDL Number: MFCD00040955
• Beilstein Number: 508511
• PubChem SID: 162073754
• PubChem CID: 2734824

CALCULATED PROPERTIES

• Acid pKa: 11.074502
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.3178015
• LogD (pH = 7.4): 2.3178823
• Log P: 2.3178003
• Molar Refractivity: 47.9321 cm^3
• Polarizability: 18.404192 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-66°C; 65-69 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 22-36-43
• Safety Statements: 26-36/37; 36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H302-H317-H319
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H6ClNS