4-chloro-1-isothiocyanato-2-methylbenzene

• ChemBase ID: 87017
• Molecular Formular: C8H6ClNS
• Molecular Mass: 183.65794
• Monoisotopic Mass: 182.99094788
• SMILES: N(=C=S)c1c(cc(cc1)Cl)C
• Canonical SMILES: S=C=Nc1ccc(cc1C)Cl
• InChI: InChI=1S/C8H6ClNS/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3
• InChIKey: XTYLRVPBHHRTMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-isothiocyanato-2-methylbenzene
• IUPAC Traditional name: 4-chloro-1-isothiocyanato-2-methylbenzene
• Synonyms: 4-chloro-2-methylphenyl isothiocyanate; 4-Chloro-o-tolyl isothiocyanate; 4-Chloro-2-methylphenyl isothiocyanate; 4-氯-2-甲基苯基异硫代异氰酸酯

Database IDs

• CAS Number: 23165-53-9
• EC Number: 245-472-0
• MDL Number: MFCD00041089
• Beilstein Number: 2963683
• PubChem SID: 162074133
• PubChem CID: 90021

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1125355
• LogD (pH = 7.4): 4.112537
• Log P: 4.112537
• Molar Refractivity: 52.9669 cm^3
• Polarizability: 19.648195 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-35°C
• Boiling Point: 88-90°C/0.4mm

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2923
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%