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

• ChemBase ID: 151930
• Molecular Formular: C9H7Cl2NO
• Molecular Mass: 216.06398
• Monoisotopic Mass: 214.99046921
• SMILES: c1cc(c(cc1CCN=C=O)Cl)Cl
• Canonical SMILES: O=C=NCCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C9H7Cl2NO/c10-8-2-1-7(5-9(8)11)3-4-12-6-13/h1-2,5H,3-4H2
• InChIKey: NWTVTCGHLQMSOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-4-(2-isocyanatoethyl)benzene
• IUPAC Traditional name: 1,2-dichloro-4-(2-isocyanatoethyl)benzene
• Synonyms: 3,4-Dichlorophenethyl isocyanate; 3,4-二氯苯乙基异氰酸酯

Database IDs

• CAS Number: 115706-18-8
• MDL Number: MFCD03701578
• PubChem SID: 24880403; 162246076
• PubChem CID: 3440138

CALCULATED PROPERTIES

• 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: 20.099545 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 304-305 °C(lit.)
• Flash Point: 197.6 °F; 92 °C
• Density: 1.317 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.557(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-42
• Safety Statements: 23-26-36-45
• 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

Product Information

• Purity: 97%
• Linear Formula: Cl2C6H3CH2CH2NCO

DETAILS

Sigma Aldrich - 567906

Packaging
1 g in glass bottle
500 mg in glass bottle