1-chloro-2-(isothiocyanatomethyl)benzene

• ChemBase ID: 302195
• Molecular Formular: C8H6ClNS
• Molecular Mass: 183.65794
• Monoisotopic Mass: 182.99094788
• SMILES: c1ccc(c(c1)CN=C=S)Cl
• Canonical SMILES: S=C=NCc1ccccc1Cl
• InChI: InChI=1S/C8H6ClNS/c9-8-4-2-1-3-7(8)5-10-6-11/h1-4H,5H2
• InChIKey: RMVDNJDSLXQPAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-(isothiocyanatomethyl)benzene
• IUPAC Traditional name: 1-chloro-2-(isothiocyanatomethyl)benzene
• Synonyms: 2-Chlorobenzyl isothiocyanate; 2-氯苯甲基异硫氰酸酯

Database IDs

• CAS Number: 18967-44-7
• EC Number: 000-000-0
• MDL Number: MFCD00041110
• Beilstein Number: 2936688

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: 19.748533 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 137-138°C/6mm
• Density: 1.149
• Refractive Index: 1.6140

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: NX8460000
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2922
• 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: P280-P303+P361+P353-P305+P351+P338-P309-P310

Product Information

• Purity: 97%