4-chloro-2-isocyanato-1-phenoxybenzene

• ChemBase ID: 151556
• Molecular Formular: C13H8ClNO2
• Molecular Mass: 245.66112
• Monoisotopic Mass: 245.02435618
• SMILES: c1ccc(cc1)Oc1ccc(cc1N=C=O)Cl
• Canonical SMILES: O=C=Nc1cc(Cl)ccc1Oc1ccccc1
• InChI: InChI=1S/C13H8ClNO2/c14-10-6-7-13(12(8-10)15-9-16)17-11-4-2-1-3-5-11/h1-8H
• InChIKey: SCGXZJTXFUNGAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-isocyanato-1-phenoxybenzene
• IUPAC Traditional name: 4-chloro-2-isocyanato-1-phenoxybenzene
• Synonyms: 4-Chloro-2-isocyanatophenyl phenyl ether; 5-Chloro-2-phenoxyphenyl isocyanate; 4-氯-2-异氰酸二苯醚; 5-氯-2-苯氧基苯基异氰酸酯

Database IDs

• CAS Number: 85385-33-7
• MDL Number: MFCD03701571
• PubChem SID: 162245709; 24880391
• PubChem CID: 5086367

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9871333
• LogD (pH = 7.4): 3.9871333
• Log P: 3.9871333
• Molar Refractivity: 66.1756 cm^3
• Polarizability: 24.83644 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-47 °C(lit.)
• Flash Point: 110 °C; 230 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-42
• 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: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C6H5OC6H3(Cl)NCO

DETAILS

Sigma Aldrich - 567787

Packaging
1, 5 g in glass bottle