2,4-dichloro-1-isothiocyanatobenzene

• ChemBase ID: 107269
• Molecular Formular: C7H3Cl2NS
• Molecular Mass: 204.07642
• Monoisotopic Mass: 202.93632546
• SMILES: Clc1ccc(N=C=S)c(Cl)c1
• Canonical SMILES: S=C=Nc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C7H3Cl2NS/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H
• InChIKey: WVBNZZHGECFCSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-1-isothiocyanatobenzene
• IUPAC Traditional name: 2,4-dichloro-1-isothiocyanatobenzene
• Synonyms: 2,4-DICHLOROPHENYL ISOTHIOCYANATE; 2,4-Dichlorophenyl isothiocyanate; 2,4-二氯苯基异硫代氰酸酯; 2,4-二氯苯基硫代异氰酸酯

Database IDs

• CAS Number: 6590-96-1
• EC Number: 229-527-6
• MDL Number: MFCD00037827
• Beilstein Number: 777072
• PubChem SID: 24865961; 162094523
• PubChem CID: 81066

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: 19.793451 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-39°C; 36-40 °C(lit.)
• Boiling Point: 130-133°C/2mm; 260 °C(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.41 g/mL at 25 °C(lit.); 1.410

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; 34-42
• Safety Statements: 22-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H317-H334; H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-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
• RID/ADR: UN 3261 8/PG 3
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

MP Biomedicals - 05203148

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 414875

Packaging
5 g in glass bottle