1,3-dichloro-2-isothiocyanatobenzene

• ChemBase ID: 153008
• Molecular Formular: C7H3Cl2NS
• Molecular Mass: 204.07642
• Monoisotopic Mass: 202.93632546
• SMILES: c1cc(c(c(c1)Cl)N=C=S)Cl
• Canonical SMILES: S=C=Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C7H3Cl2NS/c8-5-2-1-3-6(9)7(5)10-4-11/h1-3H
• InChIKey: SUCGVQHNGIQXGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2-isothiocyanatobenzene
• IUPAC Traditional name: 1,3-dichloro-2-isothiocyanatobenzene
• Synonyms: 2,6-Dichlorophenyl isothiocyanate; 1,3-dichloro-2-isothiocyanatobenzene; 2,6-二氯苯基异硫氰酸酯; 2,6-二氯苯基异硫代氰酸酯

Database IDs

• CAS Number: 6590-95-0
• EC Number: 000-000-0
• MDL Number: MFCD00041056
• Beilstein Number: 639061
• PubChem SID: 24871181; 162247149
• PubChem CID: 123239

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: 19.81688 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-42 °C(lit.); 41 - 43°C; 42-44°C
• Boiling Point: 122-124°C/8mm
• Hydrophobicity(logP): 4.958

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3261; UN2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 20/21/22-34; 34
• Safety Statements: 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: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-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
• RID/ADR: UN 3261 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 98+%
• Linear Formula: Cl2C6H3NCS

DETAILS

Sigma Aldrich - 475890

Packaging
1, 5 g in glass bottle