1,4-dichloro-2-isocyanatobenzene

• ChemBase ID: 147172
• Molecular Formular: C7H3Cl2NO
• Molecular Mass: 188.01082
• Monoisotopic Mass: 186.95916908
• SMILES: c1cc(c(cc1Cl)N=C=O)Cl
• Canonical SMILES: Clc1ccc(cc1N=C=O)Cl
• InChI: InChI=1S/C7H3Cl2NO/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3H
• InChIKey: PEQMJVGRHNZPAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dichloro-2-isocyanatobenzene
• IUPAC Traditional name: 1,4-dichloro-2-isocyanatobenzene
• Synonyms: 2,5-Dichlorophenyl isocyanate; 1,4-dichloro-2-isocyanatobenzene; 2,5-二氯苯异氰酸酯; 2,5-二氯苯基异氰酸酯

Database IDs

• CAS Number: 5392-82-5
• EC Number: 226-396-7
• MDL Number: MFCD00002002
• Beilstein Number: 388960
• PubChem SID: 24855085; 162241363
• PubChem CID: 79360

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: 16.502737 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-31°C; 29-31 °C(lit.)
• Boiling Point: 120-122°C/20mm; 120-125 °C/20 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Hydrophobicity(logP): 1.341

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Toxic (T)
• UN Number: 2250; UN2250
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 23/24/25-36/37/38-42/43; 23/25-36/37/38-42
• 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-H330-H315-H319-H335-H334; H301-H311-H315-H317-H319-H331-H334-H335
• GHS Precautionary statements: P260-P301+P310-P304+P340-P305+P351+P338-P320-P330-P405-P501A; P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2250 6.1/PG 2

Product Information

• Purity: 95%; 97%
• Linear Formula: Cl2C6H3NCO

DETAILS

Sigma Aldrich - 250961

Packaging
5 g in glass bottle