1-chloro-4-(2-isocyanatoethyl)benzene

• ChemBase ID: 152925
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: c1cc(ccc1CCN=C=O)Cl
• Canonical SMILES: O=C=NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C9H8ClNO/c10-9-3-1-8(2-4-9)5-6-11-7-12/h1-4H,5-6H2
• InChIKey: UFGOQTFPJKUOBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(2-isocyanatoethyl)benzene
• IUPAC Traditional name: 1-chloro-4-(2-isocyanatoethyl)benzene
• Synonyms: 4-Chlorophenethyl isocyanate; 4-氯苯乙基异氰酸酯

Database IDs

• CAS Number: 55121-08-9
• MDL Number: MFCD06740478
• PubChem SID: 162247067; 24874766
• PubChem CID: 12394724

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5745595
• LogD (pH = 7.4): 2.5745595
• Log P: 2.5745595
• Molar Refractivity: 47.5106 cm^3
• Polarizability: 18.144716 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 267-271 °C(lit.)
• Density: 1.186 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5370(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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H8ClNO

DETAILS

Sigma Aldrich - 571881

Packaging
1, 5 g in glass bottle