1-chloro-3-(isothiocyanatomethyl)benzene

• ChemBase ID: 7992
• Molecular Formular: C8H6ClNS
• Molecular Mass: 183.65794
• Monoisotopic Mass: 182.99094788
• SMILES: c1ccc(cc1CN=C=S)Cl
• Canonical SMILES: S=C=NCc1cccc(c1)Cl
• InChI: InChI=1S/C8H6ClNS/c9-8-3-1-2-7(4-8)5-10-6-11/h1-4H,5H2
• InChIKey: GGNLZOLEJMSOKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-(isothiocyanatomethyl)benzene
• IUPAC Traditional name: 1-chloro-3-(isothiocyanatomethyl)benzene
• Synonyms: 3-Chlorobenzyl isothiocyanate

Database IDs

• CAS Number: 3694-58-4
• MDL Number: MFCD00046820
• PubChem SID: 160971299
• PubChem CID: 19412

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3981678
• LogD (pH = 7.4): 3.3981678
• Log P: 3.3981678
• Molar Refractivity: 50.7465 cm^3
• Polarizability: 19.743616 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140°C/6mm

Safety Information

• Storage Warning: MOISTURE SENSITIVE, LACHRYMATOR, TOXIC
• TSCA Listed: false

Product Information

• Purity: 98%