1,3-dichloro-5-isocyanatobenzene

• ChemBase ID: 85761
• Molecular Formular: C7H3Cl2NO
• Molecular Mass: 188.01082
• Monoisotopic Mass: 186.95916908
• SMILES: N(=C=O)c1cc(cc(c1)Cl)Cl
• Canonical SMILES: O=C=Nc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C7H3Cl2NO/c8-5-1-6(9)3-7(2-5)10-4-11/h1-3H
• InChIKey: XEFUJGURFLOFAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-5-isocyanatobenzene
• IUPAC Traditional name: 1,3-dichloro-5-isocyanatobenzene
• Synonyms: 3,5-Dichlorophenyl isocyanate; 3,5-dichlorophenyl isocyanate; 1,3-dichloro-5-isocyanatobenzene; 3,5-二氯异氰酸苯酯; 3,5-二氯苯异氰酸酯

Database IDs

• CAS Number: 34893-92-0
• EC Number: 252-276-9
• MDL Number: MFCD00013859
• Beilstein Number: 510282
• PubChem SID: 162072877; 24864259
• PubChem CID: 94460

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: 16.488392 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-32°C; 28-34°C; 32-34 °C(lit.); 33 - 34°C
• Boiling Point: 242-244°C; 242-244°C
• Flash Point: 113 °C; 113°C; 134°C(273°F); 235.4 °F
• Density: 1.38; 1.38 g/mL at 25 °C(lit.); 1.380
• Hydrophobicity(logP): 1.341

Safety Information

• Storage Warning: Moisture Sensitive; Very Toxic/Irritant/Lachrymatory/Moisture Sensitive/Store under Argon
• 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; 23-37/38-41-42
• Safety Statements: 22-26-36/37/39-45; 26-27-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H311 + H331-H315-H319-H335; H330-H315-H335-H334-H318
• GHS Precautionary statements: P260-P304+P340-P305+P351+P338-P320-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%; 96%; 97%
• Linear Formula: Cl2C6H3NCO

DETAILS

Sigma Aldrich - 389056

Packaging
5 g in glass bottle