1-(butan-2-yl)-4-isocyanatobenzene

• ChemBase ID: 27611
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: C(=Nc1ccc(cc1)C(CC)C)=O
• Canonical SMILES: O=C=Nc1ccc(cc1)C(CC)C
• InChI: InChI=1S/C11H13NO/c1-3-9(2)10-4-6-11(7-5-10)12-8-13/h4-7,9H,3H2,1-2H3
• InChIKey: SSMJMZXHYWSCET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butan-2-yl)-4-isocyanatobenzene
• IUPAC Traditional name: 1-isocyanato-4-(sec-butyl)benzene
• Synonyms: 1-sec-Butyl-4-isocyanatobenzene; 4-sec-Butylphenyl isocyanate; 4-仲丁基异氰酸苯酯

Database IDs

• CAS Number: 480439-26-7
• MDL Number: MFCD03701601
• PubChem SID: 24880474; 160990918
• PubChem CID: 4167303

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5723794
• LogD (pH = 7.4): 3.5723794
• Log P: 3.5723794
• Molar Refractivity: 53.9218 cm^3
• Polarizability: 19.92208 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 199-200 °C(lit.)
• Flash Point: 174.2 °F; 79 °C
• Density: 0.988 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5170(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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: 97%
• Linear Formula: CH3CH2CH(CH3)C6H4NCO

DETAILS

Sigma Aldrich - 569135

Packaging
5 g in glass bottle