(4-isocyanatobutyl)benzene

• ChemBase ID: 142584
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: c1ccc(cc1)CCCCN=C=O
• Canonical SMILES: O=C=NCCCCc1ccccc1
• InChI: InChI=1S/C11H13NO/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
• InChIKey: WSOBVWCVIBTPPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-isocyanatobutyl)benzene
• IUPAC Traditional name: (4-isocyanatobutyl)benzene
• Synonyms: 4-Phenylbutyl isocyanate; 4-苯基丁基异氰酸酯

Database IDs

• MDL Number: MFCD07369710
• PubChem SID: 24874776; 162236811
• PubChem CID: 15932353

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.859652
• LogD (pH = 7.4): 2.859652
• Log P: 2.859652
• Molar Refractivity: 51.9078 cm^3
• Polarizability: 19.95274 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.023 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.513(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: 20/21/22-36/37/38-42
• Safety Statements: 23-26-36/37-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H13NO

DETAILS

Sigma Aldrich - 572012

Packaging
1, 5 g in glass bottle