3-(4-chlorophenoxy)propanenitrile

• ChemBase ID: 85993
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: N#CCCOc1ccc(cc1)Cl
• Canonical SMILES: N#CCCOc1ccc(cc1)Cl
• InChI: InChI=1S/C9H8ClNO/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5H,1,7H2
• InChIKey: BGEZBXFEROYDPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenoxy)propanenitrile
• IUPAC Traditional name: 3-(4-chlorophenoxy)propanenitrile
• Synonyms: 4-Chlorophenoxypropionitrile; 3-(4-Chlorophenoxy)propionitrile; 3-(4-Chlorophenoxy)propionitrile; 3-(4-Chlorophenoxy)propanenitrile; 4-氯苯氧基丙腈; 3-(4-氯苯氧基)丙腈

Database IDs

• CAS Number: 46125-42-2
• MDL Number: MFCD01569392
• PubChem SID: 24878090; 162073109
• PubChem CID: 96550

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1925642
• LogD (pH = 7.4): 2.1925642
• Log P: 2.1925642
• Molar Refractivity: 47.0893 cm^3
• Polarizability: 18.24293 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-49 °C(lit.); 46-49°C
• Flash Point: 110 °C; 110°C; 230 °F

Safety Information

• Storage Warning: Toxic/Harmful
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: ClC6H4OCH2CH2CN

DETAILS

Sigma Aldrich - 535591

Packaging
5 g in glass bottle