1-chloro-4-(isothiocyanatomethyl)benzene

• ChemBase ID: 7993
• Molecular Formular: C8H6ClNS
• Molecular Mass: 183.65794
• Monoisotopic Mass: 182.99094788
• SMILES: C(=S)=NCc1ccc(Cl)cc1
• Canonical SMILES: S=C=NCc1ccc(cc1)Cl
• InChI: InChI=1S/C8H6ClNS/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2
• InChIKey: DEHXIHUIYSXZNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(isothiocyanatomethyl)benzene
• IUPAC Traditional name: 1-chloro-4-(isothiocyanatomethyl)benzene
• Synonyms: 4-Chlorobenzyl isothiocyanate; 4-Chlorobenzyl isothiocyanate; 4-氯苄基异硫氰酸酯

Database IDs

• CAS Number: 3694-45-9
• EC Number: 000-000-0
• MDL Number: MFCD00041116
• Beilstein Number: 2085917
• PubChem SID: 160971300
• PubChem CID: 19408

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: 19.742897 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 169-170°C/25mm; 170°C/25mm
• Density: 1.270
• Refractive Index: 1.6145

Safety Information

• Storage Warning: Moisture Sensitive; MOISTURE SENSITIVE, LACHRYMATOR, TOXIC
• RTECS: NX8470000
• 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: false; 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%; 98%