(4-chlorobutoxy)benzene

• ChemBase ID: 10749
• Molecular Formular: C10H13ClO
• Molecular Mass: 184.66262
• Monoisotopic Mass: 184.06549272
• SMILES: c1cccc(c1)OCCCCCl
• Canonical SMILES: ClCCCCOc1ccccc1
• InChI: InChI=1S/C10H13ClO/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
• InChIKey: JKXCPAVECBFBOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorobutoxy)benzene
• IUPAC Traditional name: (4-chlorobutoxy)benzene
• Synonyms: 4-Phenoxybutyl chloride; 4-Chlorobutyl phenyl ether; 4-Phenoxybutyl chloride; 4-氯丁基苯基醚; 4-苯氧基氯丁烷

Database IDs

• CAS Number: 2651-46-9
• EC Number: 220-174-3
• MDL Number: MFCD00001012
• PubChem SID: 160974056
• PubChem CID: 75857

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0573869
• LogD (pH = 7.4): 3.0573869
• Log P: 3.0573869
• Molar Refractivity: 51.3745 cm^3
• Polarizability: 20.183243 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 147 °C/12 mmHg(lit.); 147°C/ 12mm
• Flash Point: >110 °C; >230 °F
• Density: 1.068 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.522(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41-43
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H317-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: C6H5O(CH2)4Cl

DETAILS

MP Biomedicals - 05216612

MP Biomedicals Rare Chemical collection