2-bromo-4-isocyanato-1,3,5-trimethylbenzene

• ChemBase ID: 151753
• Molecular Formular: C10H10BrNO
• Molecular Mass: 240.0965
• Monoisotopic Mass: 238.99457595
• SMILES: Cc1cc(c(c(c1N=C=O)C)Br)C
• Canonical SMILES: O=C=Nc1c(C)cc(c(c1C)Br)C
• InChI: InChI=1S/C10H10BrNO/c1-6-4-7(2)10(12-5-13)8(3)9(6)11/h4H,1-3H3
• InChIKey: PXIWEPBSGPAODI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-isocyanato-1,3,5-trimethylbenzene
• IUPAC Traditional name: 2-bromo-4-isocyanato-1,3,5-trimethylbenzene
• Synonyms: 3-Bromo-2,4,6-trimethylphenyl isocyanate; 3-溴-2,4,6-三甲基苯基异氰酸酯

Database IDs

• CAS Number: 480439-19-8
• MDL Number: MFCD03790004
• PubChem SID: 162245903; 24880457
• PubChem CID: 4459710

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.191818
• LogD (pH = 7.4): 4.191818
• Log P: 4.191818
• Molar Refractivity: 57.8764 cm^3
• Polarizability: 20.755302 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-42 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H334-H335
• GHS Precautionary statements: P261-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: 96%
• Linear Formula: (CH3)3C6HBrNCO

DETAILS

Sigma Aldrich - 568945

Caution
Refrigerate
Packaging
1, 5 g in glass bottle