1,3-dichloro-2-(2-isocyanatoethyl)benzene

• ChemBase ID: 151931
• Molecular Formular: C9H7Cl2NO
• Molecular Mass: 216.06398
• Monoisotopic Mass: 214.99046921
• SMILES: c1cc(c(c(c1)Cl)CCN=C=O)Cl
• Canonical SMILES: O=C=NCCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C9H7Cl2NO/c10-8-2-1-3-9(11)7(8)4-5-12-6-13/h1-3H,4-5H2
• InChIKey: LMGMQYDSGWXNPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2-(2-isocyanatoethyl)benzene
• IUPAC Traditional name: 1,3-dichloro-2-(2-isocyanatoethyl)benzene
• Synonyms: 2,6-Dichlorophenethyl isocyanate; 2,6-二氯苯乙基异氰酸酯

Database IDs

• CAS Number: 480439-03-0
• MDL Number: MFCD03701579
• PubChem SID: 24880404; 162246077
• PubChem CID: 3602246

CALCULATED PROPERTIES

• Acid pKa: 19.90587
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1786041
• LogD (pH = 7.4): 3.1786041
• Log P: 3.1786041
• Molar Refractivity: 52.3154 cm^3
• Polarizability: 20.075731 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 255-256 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.331 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.557(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: 22-26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + 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 2206 6.1/PG 3

Product Information

• Purity: 97%
• Linear Formula: Cl2C6H3CH2CH2NCO

DETAILS

Sigma Aldrich - 567914

Packaging
1 g in glass bottle
500 mg in glass bottle