1,4-dichloro-2-isothiocyanatobenzene

• ChemBase ID: 85821
• Molecular Formular: C7H3Cl2NS
• Molecular Mass: 204.07642
• Monoisotopic Mass: 202.93632546
• SMILES: N(=C=S)c1cc(ccc1Cl)Cl
• Canonical SMILES: Clc1ccc(cc1N=C=S)Cl
• InChI: InChI=1S/C7H3Cl2NS/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3H
• InChIKey: JHTPBGFVWWSHDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dichloro-2-isothiocyanatobenzene
• IUPAC Traditional name: 1,4-dichloro-2-isothiocyanatobenzene
• Synonyms: 2,5-Dichlorophenyl isothiocyanate; 2,5-dichlorophenyl isothiocyanate; 2,5-二氯苯基异硫代氰酸酯

Database IDs

• CAS Number: 3386-42-3
• MDL Number: MFCD00041054
• PubChem SID: 162072937; 24871067
• PubChem CID: 137915

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2031603
• LogD (pH = 7.4): 4.2031603
• Log P: 4.2031603
• Molar Refractivity: 52.7305 cm^3
• Polarizability: 19.7915 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 145-147 °C/15 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.425 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.67(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: Cl2C6H3NCS

DETAILS

Sigma Aldrich - 474932

Packaging
5 mL in glass bottle