1,2-dichloro-4-isothiocyanatobenzene

• ChemBase ID: 85810
• Molecular Formular: C7H3Cl2NS
• Molecular Mass: 204.07642
• Monoisotopic Mass: 202.93632546
• SMILES: N(=C=S)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: S=C=Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C7H3Cl2NS/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
• InChIKey: OSBIEFWIIINTNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-4-isothiocyanatobenzene
• IUPAC Traditional name: 1,2-dichloro-4-isothiocyanatobenzene
• Synonyms: 1,2-Dichloro-4-isothiocyanatobenzene; 3,4-Dichlorophenyl isothiocyanate; 3,4-Dichlorophenyl isothiocyanate; 3,4-二氯异硫氰酸苯酯; 3,4-二氯苯基异硫代氰酸酯

Database IDs

• CAS Number: 6590-94-9
• EC Number: 229-526-0
• MDL Number: MFCD00037828
• Beilstein Number: 511101
• PubChem SID: 24871182; 162072926
• PubChem CID: 23065

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2031593
• LogD (pH = 7.4): 4.2031603
• Log P: 4.2031603
• Molar Refractivity: 52.7305 cm^3
• Polarizability: 19.801182 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 134-136 °C/7 mmHg(lit.); 134-136°C; 145-148°C/10mm
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F
• Density: 1.422; 1.422 g/mL at 25 °C(lit.)
• Refractive Index: 1.6800; n20/D 1.68(lit.)

Safety Information

• Storage Warning: Corrosive/Keep Cold; Moisture Sensitive
• RTECS: NX8490000
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3265; UN2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 20/21/22-34; 34
• Safety Statements: 23-26-27-36/37/39-45; 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: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 3

Product Information

• Purity: 97%
• Linear Formula: Cl2C6H3NCS

DETAILS

Sigma Aldrich - 475904

Other Notes
Material may have a small amount of precipitate which will not affect use
Packaging
5 mL in glass bottle