(2S)-2-isocyanatohexane

• ChemBase ID: 302673
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: CCCC[C@H](C)N=C=O
• Canonical SMILES: C[C@H](N=C=O)CCCC
• InChI: InChI=1S/C7H13NO/c1-3-4-5-7(2)8-6-9/h7H,3-5H2,1-2H3/t7-/m0/s1
• InChIKey: JNWLFMYCGXLVJQ-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-isocyanatohexane
• IUPAC Traditional name: (2S)-2-isocyanatohexane
• Synonyms: (S)-(+)-2-Hexyl isocyanate; (S)-(+)-2-己基异氰酸酯

Database IDs

• CAS Number: 745783-78-2
• EC Number: 000-000-0
• MDL Number: MFCD05664080
• Beilstein Number: 8253640

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1424232
• LogD (pH = 7.4): 2.1424232
• Log P: 2.1424232
• Molar Refractivity: 36.2316 cm^3
• Polarizability: 14.115663 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4180

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Toxic (T)
• UN Number: UN3080
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 10-22-23-36/37/38-42
• Safety Statements: 23-26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Hazard statements: H301-H330-H315-H319-H335-H334-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P405-P501A

Product Information

• Purity: 97%