4-bromo-2-chloro-1-isocyanatobenzene

• ChemBase ID: 27622
• Molecular Formular: C7H3BrClNO
• Molecular Mass: 232.46182
• Monoisotopic Mass: 230.9086534
• SMILES: C(=Nc1c(cc(cc1)Br)Cl)=O
• Canonical SMILES: O=C=Nc1ccc(cc1Cl)Br
• InChI: InChI=1S/C7H3BrClNO/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H
• InChIKey: QWWBEOZNMPWYQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-chloro-1-isocyanatobenzene
• IUPAC Traditional name: 4-bromo-2-chloro-1-isocyanatobenzene
• Synonyms: 4-Bromo-2-chloro-1-isocyanatobenzene; 4-Bromo-2-chlorophenyl isocyanate; 4-溴-2-氯苯异氰酸酯

Database IDs

• CAS Number: 190774-47-1
• MDL Number: MFCD00673048
• PubChem SID: 160990929; 24873021
• PubChem CID: 2733363

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2555988
• LogD (pH = 7.4): 3.2555988
• Log P: 3.2555988
• Molar Refractivity: 47.5576 cm^3
• Polarizability: 17.55259 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-76 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-42/43-51/53
• Safety Statements: 22-36/37-61
• TSCA Listed: false
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Linear Formula: BrC6H3(Cl)NCO

DETAILS

Sigma Aldrich - 496227

Packaging
1, 5 g in glass bottle