1-bromo-2-isocyanato-3,5-dimethylbenzene

• ChemBase ID: 139153
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: Cc1cc(c(c(c1)Br)N=C=O)C
• Canonical SMILES: O=C=Nc1c(C)cc(cc1Br)C
• InChI: InChI=1S/C9H8BrNO/c1-6-3-7(2)9(11-5-12)8(10)4-6/h3-4H,1-2H3
• InChIKey: WOURXNWXJAEYAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-isocyanato-3,5-dimethylbenzene
• IUPAC Traditional name: 1-bromo-2-isocyanato-3,5-dimethylbenzene
• Synonyms: 2-Bromo-4,6-dimethylphenyl isocyanate; 2-溴-4,6-二甲苯基异氰酸酯

Database IDs

• CAS Number: 78831-81-9
• MDL Number: MFCD03701591
• PubChem SID: 24880459; 162233401
• PubChem CID: 4390279

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.678397
• LogD (pH = 7.4): 3.678397
• Log P: 3.678397
• Molar Refractivity: 52.8352 cm^3
• Polarizability: 19.016539 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 261-262 °C(lit.)
• Refractive Index: n20/D 1.5750(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)2C6H2BrNCO

DETAILS

Sigma Aldrich - 568988

Caution
Refrigerate