1,3,5-tribromo-2-isocyanatobenzene

• ChemBase ID: 147354
• Molecular Formular: C7H2Br3NO
• Molecular Mass: 355.80888
• Monoisotopic Mass: 352.76864969
• SMILES: c1c(cc(c(c1Br)N=C=O)Br)Br
• Canonical SMILES: O=C=Nc1c(Br)cc(cc1Br)Br
• InChI: InChI=1S/C7H2Br3NO/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H
• InChIKey: NGVBAZXOCBEMDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-tribromo-2-isocyanatobenzene
• IUPAC Traditional name: 1,3,5-tribromo-2-isocyanatobenzene
• Synonyms: 2,4,6-Tribromophenyl isocyanate; 2,4,6-三溴苯基异氰酸酯

Database IDs

• CAS Number: 826-97-1
• MDL Number: MFCD00013842
• PubChem SID: 24873598; 162241543
• PubChem CID: 3386643

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1890593
• LogD (pH = 7.4): 4.1890593
• Log P: 4.1890593
• Molar Refractivity: 57.9984 cm^3
• Polarizability: 21.8887 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-97 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• 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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: Br3C6H2NCO

DETAILS

Sigma Aldrich - 511994

Packaging
2 g in glass bottle