1,5-diisocyanato-2-methylpentane

• ChemBase ID: 137092
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: CC(CCCN=C=O)CN=C=O
• Canonical SMILES: O=C=NCCCC(CN=C=O)C
• InChI: InChI=1S/C8H12N2O2/c1-8(5-10-7-12)3-2-4-9-6-11/h8H,2-5H2,1H3
• InChIKey: AHBNSOZREBSAMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diisocyanato-2-methylpentane
• IUPAC Traditional name: 1,5-diisocyanato-2-methylpentane
• Synonyms: 1,5-Diisocyanato-2-methylpentane; 1,5-二异氰酸-2-甲基戊烷

Database IDs

• CAS Number: 34813-62-2
• EC Number: 252-224-5
• MDL Number: MFCD00075534
• PubChem SID: 162231357; 24862975
• PubChem CID: 3343484

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1300999
• LogD (pH = 7.4): 1.1300999
• Log P: 1.1300999
• Molar Refractivity: 43.29 cm^3
• Polarizability: 16.510536 Å^3
• Polar Surface Area: 58.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.049 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.455(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-27-37/39
• 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

Product Information

• Purity: 98%
• Linear Formula: OCN(CH2)3CH(CH3)CH2NCO

DETAILS

Sigma Aldrich - 369446

包装
5 g in glass bottle