[(1S)-1-isocyanoethyl]benzene

• ChemBase ID: 146286
• Molecular Formular: C9H9N
• Molecular Mass: 131.17446
• Monoisotopic Mass: 131.07349929
• SMILES: C[C@@H](c1ccccc1)[N+]#[C-]
• Canonical SMILES: C[C@@H](c1ccccc1)[N+]#[C-]
• InChI: InChI=1S/C9H9N/c1-8(10-2)9-6-4-3-5-7-9/h3-8H,1H3/t8-/m0/s1
• InChIKey: KCCAPMXVCPVFEH-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S)-1-isocyanoethyl]benzene
• IUPAC Traditional name: [(1S)-1-isocyanoethyl]benzene
• Synonyms: (S)-(-)-α-Methylbenzyl isocyanide; (S)-(-)-α-甲基苄基异腈

Database IDs

• CAS Number: 21872-32-2
• MDL Number: MFCD02683482
• PubChem SID: 24877812; 162240484
• PubChem CID: 10983286

CALCULATED PROPERTIES

• Acid pKa: 16.127104
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.18263914
• LogD (pH = 7.4): 0.18263914
• Log P: 0.18263914
• Molar Refractivity: 50.543 cm^3
• Polarizability: 16.221334 Å^3
• Polar Surface Area: 4.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 220 °C(lit.)
• Flash Point: 192.2 °F; 89 °C
• Density: 0.97 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.506(lit.)
• Optical Rotation: [α]20/D -35°, neat

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 23-26-27-28
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%
• Linear Formula: C6H5CH(CH3)NC

DETAILS

Sigma Aldrich - 531324

Packaging
1 g in glass bottle