(2S)-2-isocyanatoheptane

• ChemBase ID: 303947
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: CCCCC[C@H](C)N=C=O
• Canonical SMILES: C[C@H](N=C=O)CCCCC
• InChI: InChI=1S/C8H15NO/c1-3-4-5-6-8(2)9-7-10/h8H,3-6H2,1-2H3/t8-/m0/s1
• InChIKey: PIVVYCUAIZAGPB-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-isocyanatoheptane
• IUPAC Traditional name: (2S)-2-isocyanatoheptane
• Synonyms: (S)-(+)-2-Heptyl isocyanate; (S)-(+)-2-庚基异氰酸酯

Database IDs

• CAS Number: 745783-76-0
• EC Number: 000-000-0
• MDL Number: MFCD05664078

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5869918
• LogD (pH = 7.4): 2.5869918
• Log P: 2.5869918
• Molar Refractivity: 40.8326 cm^3
• Polarizability: 15.955606 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4230

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X
• UN Number: UN2206
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22-36/37/38-42
• Safety Statements: 23-26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H331-H302-H315-H319-H335-H334
• GHS Precautionary statements: P285-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: tech. 90%