1,3-dichloro-5-isothiocyanatobenzene

• ChemBase ID: 85778
• Molecular Formular: C7H3Cl2NS
• Molecular Mass: 204.07642
• Monoisotopic Mass: 202.93632546
• SMILES: N(=C=S)c1cc(cc(c1)Cl)Cl
• Canonical SMILES: S=C=Nc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C7H3Cl2NS/c8-5-1-6(9)3-7(2-5)10-4-11/h1-3H
• InChIKey: JLEMKZDHFGCHLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-5-isothiocyanatobenzene
• IUPAC Traditional name: 1,3-dichloro-5-isothiocyanatobenzene
• Synonyms: 3,5-Dichlorophenyl isothiocyanate; 3,5-Dichlorophenyl isothiocyanate; 3,5-二氯苯基异硫代氰酸酯; 3,5-二氯异硫氰酸苯酯

Database IDs

• CAS Number: 6590-93-8
• EC Number: 000-000-0
• MDL Number: MFCD00041072
• Beilstein Number: 879282
• PubChem SID: 162072894; 24871198
• PubChem CID: 138776

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.20316
• LogD (pH = 7.4): 4.2031603
• Log P: 4.2031603
• Molar Refractivity: 52.7305 cm^3
• Polarizability: 19.777292 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-48°C; 47-50 °C(lit.)
• Boiling Point: 137-138°C/9mm; 274 °C(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: Harmful/Corrosive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34; 34
• Safety Statements: 22-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: 98%
• Linear Formula: Cl2C6H3NCS

DETAILS

Sigma Aldrich - 475998

Packaging
5 g in glass bottle