1-(heptyloxy)-4-isocyanatobenzene

• ChemBase ID: 137787
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: CCCCCCCOc1ccc(cc1)N=C=O
• Canonical SMILES: CCCCCCCOc1ccc(cc1)N=C=O
• InChI: InChI=1S/C14H19NO2/c1-2-3-4-5-6-11-17-14-9-7-13(8-10-14)15-12-16/h7-10H,2-6,11H2,1H3
• InChIKey: KJMZSDMQWFWLCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(heptyloxy)-4-isocyanatobenzene
• IUPAC Traditional name: 1-(heptyloxy)-4-isocyanatobenzene
• Synonyms: 4-(Heptyloxy)phenyl isocyanate; 4-庚氧基苯异氰酸酯

Database IDs

• CAS Number: 55792-37-5
• MDL Number: MFCD00673053
• PubChem SID: 162232048; 24872269
• PubChem CID: 2733384

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3827353
• LogD (pH = 7.4): 4.3827353
• Log P: 4.3827353
• Molar Refractivity: 69.2698 cm^3
• Polarizability: 26.198498 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 108 °C/0.2 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.007 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.511(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• 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
• RID/ADR: UN 2206 6.1/PG 3

Product Information

• Purity: 98%
• Linear Formula: CH3(CH2)6OC6H4NCO

DETAILS

Sigma Aldrich - 487392

Packaging
5 g in glass bottle