1-butoxy-4-isocyanatobenzene

• ChemBase ID: 146300
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: CCCCOc1ccc(cc1)N=C=O
• Canonical SMILES: CCCCOc1ccc(cc1)N=C=O
• InChI: InChI=1S/C11H13NO2/c1-2-3-8-14-11-6-4-10(5-7-11)12-9-13/h4-7H,2-3,8H2,1H3
• InChIKey: ASFIDVOMDQBCNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butoxy-4-isocyanatobenzene
• IUPAC Traditional name: 1-butoxy-4-isocyanatobenzene
• Synonyms: 4-n-Butoxyphenyl isocyanate; 4-Butoxyphenyl isocyanate; 4-正丁氧基苯酚异氰酸酯; 4-丁氧基苯基异氰酸酯

Database IDs

• CAS Number: 28439-86-3
• MDL Number: MFCD00037042
• Beilstein Number: 2107851
• PubChem SID: 24871579; 162240498
• PubChem CID: 2769629

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.049029
• LogD (pH = 7.4): 3.049029
• Log P: 3.049029
• Molar Refractivity: 55.4668 cm^3
• Polarizability: 20.675186 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 149-150°C/3mm; 150 °C/3 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.055; 1.055 g/mL at 25 °C(lit.)
• Refractive Index: 1.5220; n20/D 1.522(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2206; UN2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 20/22-36/37/38-42
• Safety Statements: 23-26-36; 23-26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H312-H315-H319-H332-H334-H335; H334-H315-H319-H302-H332-H335
• GHS Precautionary statements: P260-P280H-P305+P351+P338-P309-P310; P261-P280-P305 + P351 + P338-P342 + P311
• 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)3OC6H4NCO

DETAILS

Sigma Aldrich - 478822

Packaging
1, 5 g in glass bottle