(2-isocyanatoethyl)benzene

• ChemBase ID: 35907
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: C(=NCCc1ccccc1)=O
• Canonical SMILES: O=C=NCCc1ccccc1
• InChI: InChI=1S/C9H9NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
• InChIKey: HACRKYQRZABURO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-isocyanatoethyl)benzene
• IUPAC Traditional name: phenylethyl isocyanate
• Synonyms: Phenethyl isocyanate; 2-(Isocyanatoethyl)benzene; Phenylethyl isocyanate 98%; (2-Isocyanatoethyl)benzene; 苯乙基异氰酸酯

Database IDs

• CAS Number: 1943-82-4
• EC Number: 413-080-0
• MDL Number: MFCD00037044
• PubChem SID: 160999214; 24869132
• PubChem CID: 160602

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9705148
• LogD (pH = 7.4): 1.9705148
• Log P: 1.9705148
• Molar Refractivity: 42.7058 cm^3
• Polarizability: 16.264877 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 210 °C(lit.); 210°C; 210°CC
• Flash Point: 100 °C; 100°C; 212 °F
• Density: 1.063; 1.063 g/mL at 25 °C(lit.)
• Refractive Index: 1.522; n20/D 1.522(lit.)

Safety Information

• Storage Warning: Corrosive/Toxic/Harmful/Moisture Sensitive/Keep Cold/Store under Argon; TOXIC
• European Hazard Symbols: Corrosive (C); Nature polluting (N); Toxic (T)
• UN Number: 2206
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-23-35-42/43-51/53
• Safety Statements: 23-26-36/37/39-43-61
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H317-H331-H334-H411
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2206 6.1/PG 3

Product Information

• Purity: 95+%; 98%
• Linear Formula: C6H5CH2CH2NCO

DETAILS

Sigma Aldrich - 456179

Packaging
5, 25 mL in glass bottle