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

• ChemBase ID: 139160
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: CCC(C)c1ccccc1N=C=O
• Canonical SMILES: O=C=Nc1ccccc1C(CC)C
• InChI: InChI=1S/C11H13NO/c1-3-9(2)10-6-4-5-7-11(10)12-8-13/h4-7,9H,3H2,1-2H3
• InChIKey: WJDNRCCJBHKDTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 480439-17-6
• MDL Number: MFCD03701588
• PubChem SID: 162233408; 24880453
• PubChem CID: 5158537

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: 19.923656 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 219-220 °C(lit.)
• Flash Point: 194 °F; 90 °C
• Density: 0.999 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5200(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-42
• Safety Statements: 23-26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-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 - 568902

Caution
Refrigerate
Packaging
1 g in glass bottle