1,2-dichloro-4-(isocyanatomethyl)benzene

• ChemBase ID: 148752
• Molecular Formular: C8H5Cl2NO
• Molecular Mass: 202.0374
• Monoisotopic Mass: 200.97481915
• SMILES: c1cc(c(cc1CN=C=O)Cl)Cl
• Canonical SMILES: O=C=NCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C8H5Cl2NO/c9-7-2-1-6(3-8(7)10)4-11-5-12/h1-3H,4H2
• InChIKey: WLNAHQZFPSSVTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-4-(isocyanatomethyl)benzene
• IUPAC Traditional name: 1,2-dichloro-4-(isocyanatomethyl)benzene
• Synonyms: 3,4-Dichlorobenzyl isocyanate; 3,4-二氯苄基异氰酸酯

Database IDs

• CAS Number: 19752-09-1
• MDL Number: MFCD00673063
• PubChem SID: 162242927; 24872258
• PubChem CID: 2733368

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.889943
• LogD (pH = 7.4): 2.889943
• Log P: 2.889943
• Molar Refractivity: 47.5604 cm^3
• Polarizability: 18.347818 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 282 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.375 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.568(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2206 6.1/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: 95%
• Linear Formula: Cl2C6H3CH2NCO

DETAILS

Sigma Aldrich - 487279

Packaging
2, 10 g in glass bottle