1,2-dichloro-4-isocyanatobenzene

• ChemBase ID: 151437
• Molecular Formular: C7H3Cl2NO
• Molecular Mass: 188.01082
• Monoisotopic Mass: 186.95916908
• SMILES: c1cc(c(cc1N=C=O)Cl)Cl
• Canonical SMILES: O=C=Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C7H3Cl2NO/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
• InChIKey: MFUVCHZWGSJKEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-4-isocyanatobenzene
• IUPAC Traditional name: 1,2-dichloro-4-isocyanatobenzene
• Synonyms: 3,4-Dichlorophenyl isocyanate; 3,4-二氯苯异氰酸酯

Database IDs

• CAS Number: 102-36-3
• EC Number: 203-026-2
• MDL Number: MFCD00002017
• Beilstein Number: 608325
• PubChem SID: 24854744; 162245590
• PubChem CID: 7607

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.090891
• LogD (pH = 7.4): 3.090891
• Log P: 3.090891
• Molar Refractivity: 44.7396 cm^3
• Polarizability: 16.51177 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-44°C; 41-43 °C(lit.)
• Boiling Point: 118-120 °C/18 mmHg(lit.); 118-120°C/18mm
• Flash Point: 123 °C; 123°C(253°F); 253.4 °F
• Vapor Pressure: 0.2 mmHg ( 20 °C)

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: NQ8760000
• European Hazard Symbols: Toxic (T)
• UN Number: 2250; UN2250
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 20-25-36/37/38-42; 23-36/37/38-42
• Safety Statements: 22-26-36/37/39-45; 22-26-36/37-45
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H331-H315-H319-H335-H334; H301-H315-H317-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P342 + P311; P285-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2250 6.1/PG 2

Product Information

• Purity: 97%
• Linear Formula: Cl2C6H3NCO

DETAILS

Sigma Aldrich - 245607

Packaging
10 g in glass bottle