1,2-dichloro-4-(isothiocyanatomethyl)benzene

• ChemBase ID: 52092
• Molecular Formular: C8H5Cl2NS
• Molecular Mass: 218.103
• Monoisotopic Mass: 216.95197553
• SMILES: C(c1ccc(c(c1)Cl)Cl)N=C=S
• Canonical SMILES: S=C=NCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C8H5Cl2NS/c9-7-2-1-6(3-8(7)10)4-11-5-12/h1-3H,4H2
• InChIKey: DPSSHXWTNIGVMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-4-(isothiocyanatomethyl)benzene
• IUPAC Traditional name: 1,2-dichloro-4-(isothiocyanatomethyl)benzene
• Synonyms: 3,4-Dichlorobenzyl isothiocyanate; 3,4-Dichlorobenzyl isothiocyanate; 3,4-二氯苄基异硫氰酸酯

Database IDs

• CAS Number: 18967-42-5
• EC Number: 000-000-0
• MDL Number: MFCD00041113
• Beilstein Number: 2937608
• PubChem SID: 162056855
• PubChem CID: 29350

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0022125
• LogD (pH = 7.4): 4.0022125
• Log P: 4.0022125
• Molar Refractivity: 55.5513 cm^3
• Polarizability: 21.65088 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26-28°C
• Boiling Point: 130°C/1mm; 130°C/1mm
• Density: 1.38; 1.380
• Refractive Index: 1.6295

Safety Information

• Storage Warning: IRRITANT-HARMFUL; Moisture Sensitive
• RTECS: NX8485000
• 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: false; 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%; 98%