1,2-dichloro-3-isocyanatobenzene

• ChemBase ID: 85853
• Molecular Formular: C7H3Cl2NO
• Molecular Mass: 188.01082
• Monoisotopic Mass: 186.95916908
• SMILES: N(=C=O)c1c(c(ccc1)Cl)Cl
• Canonical SMILES: Clc1c(cccc1Cl)N=C=O
• InChI: InChI=1S/C7H3Cl2NO/c8-5-2-1-3-6(7(5)9)10-4-11/h1-3H
• InChIKey: FYWJWWMKCARWQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 41195-90-8
• EC Number: 255-253-1
• MDL Number: MFCD00002000
• Beilstein Number: 4669222
• PubChem SID: 24855084; 162072969
• PubChem CID: 33050

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: 16.533077 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 58°C/1mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.424; 1.424 g/mL at 25 °C(lit.)
• Refractive Index: 1.5784; n20/D 1.578(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Toxic (T)
• UN Number: 2250; UN2206
• 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
• Safety Statements: 23-26-36/37/39-45; 23-26-36/37-45
• 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, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2250 6.1/PG 2

Product Information

• Purity: 97%
• Linear Formula: Cl2C6H3NCO

DETAILS

Sigma Aldrich - 250953

Other Notes
Cloudiness and/or formation of slight precipitate is unavoidable and should not affect use.
Packaging
5 g in glass bottle