4-bromo-1-isocyanato-2-methylbenzene

• ChemBase ID: 150434
• Molecular Formular: C8H6BrNO
• Molecular Mass: 212.04334
• Monoisotopic Mass: 210.96327582
• SMILES: Cc1cc(ccc1N=C=O)Br
• Canonical SMILES: O=C=Nc1ccc(cc1C)Br
• InChI: InChI=1S/C8H6BrNO/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3
• InChIKey: NXAYRHQYINQHRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-isocyanato-2-methylbenzene
• IUPAC Traditional name: 4-bromo-1-isocyanato-2-methylbenzene
• Synonyms: 4-Bromo-2-methylphenyl isocyanate; 4-溴-2-甲基苯基异氰酸酯; 4-溴-2-甲基异氰酸苯酯

Database IDs

• CAS Number: 1591-98-6
• MDL Number: MFCD00037039
• Beilstein Number: 7633645
• PubChem SID: 24871467; 162244595
• PubChem CID: 2735594

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1649754
• LogD (pH = 7.4): 3.1649754
• Log P: 3.1649754
• Molar Refractivity: 47.794 cm^3
• Polarizability: 17.272873 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-50 °C(lit.); 47-51°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 20/22-36/37/38-42
• Safety Statements: 22-26-36/37-45; 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H315-H319-H335-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P285-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Linear Formula: BrC6H3(CH3)NCO

DETAILS

Sigma Aldrich - 478172

Packaging
2 g in glass bottle