1,3-dichloro-2-isocyanatobenzene

• ChemBase ID: 110248
• Molecular Formular: C7H3Cl2NO
• Molecular Mass: 188.01082
• Monoisotopic Mass: 186.95916908
• SMILES: Clc1cccc(Cl)c1N=C=O
• Canonical SMILES: O=C=Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C7H3Cl2NO/c8-5-2-1-3-6(9)7(5)10-4-11/h1-3H
• InChIKey: HMVKMAMIRAVXAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2-isocyanatobenzene
• IUPAC Traditional name: 1,3-dichloro-2-isocyanatobenzene
• Synonyms: 2,6-DICHLOROPHENYLISOCYANATE; 2,6-Dichlorophenyl isocyanate; 2,6-二氯苯基异氰酸酯; 2,6-二氯苯异氰酸酯

Database IDs

• CAS Number: 39920-37-1
• EC Number: 254-699-4
• MDL Number: MFCD00002003
• Beilstein Number: 608323
• PubChem SID: 24855163; 162095590
• PubChem CID: 604537

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: 16.527727 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-44 °C(lit.); 42-45°C; 42-46°C
• Boiling Point: 101 °C/5 mmHg(lit.); 101°C/5mm
• Flash Point: 170.6 °F; 76°C(168°F); 77 °C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• 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; 23/25-36/37/38-42; R:36
• Safety Statements: 22-26-36/37-45; 26-27-36/37/39-45; S:26
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H330-H315-H319-H335-H334; H301-H311-H315-H319-H331-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: 98%
• Linear Formula: Cl2C6H3NCO

DETAILS

MP Biomedicals - 05214241

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 251879

Packaging
1, 5 g in glass bottle