2-(4-chlorophenoxy)acetonitrile

• ChemBase ID: 90518
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: O(c1ccc(cc1)Cl)CC#N
• Canonical SMILES: N#CCOc1ccc(cc1)Cl
• InChI: InChI=1S/C8H6ClNO/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,6H2
• InChIKey: YUGDKEWUYZXXRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenoxy)acetonitrile
• IUPAC Traditional name: 2-(4-chlorophenoxy)acetonitrile
• Synonyms: 1-Chloro-4-(cyanomethoxy)benzene; 4-Chloro-alpha-cyanoanisole; (4-Chlorophenoxy)acetonitrile; 2-(4-chlorophenoxy)acetonitrile; 4-Chlorophenoxyacetonitrile; 4-氯苯氧基乙腈

Database IDs

• CAS Number: 3598-13-8
• MDL Number: MFCD00031535
• Beilstein Number: 2442163
• PubChem SID: 24869251; 162077315
• PubChem CID: 306444

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9555514
• LogD (pH = 7.4): 1.9555514
• Log P: 1.9555514
• Molar Refractivity: 42.3899 cm^3
• Polarizability: 16.409462 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-49 °C(lit.); 45-49°C; 45-49°C; 47 - 49°C
• Boiling Point: 149-150°C/15mm; 149-150°C/15mm
• Hydrophobicity(logP): 1.899

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 20/21/22-36/37/38
• Safety Statements: 26-36/37; 36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: ClC6H4OCH2CN

DETAILS

Sigma Aldrich - 456861

Packaging
5, 25 g in glass bottle