1-(4-tert-butylphenyl)-4-chlorobutan-1-one

• ChemBase ID: 151730
• Molecular Formular: C14H19ClO
• Molecular Mass: 238.75306
• Monoisotopic Mass: 238.11244291
• SMILES: CC(C)(C)c1ccc(cc1)C(=O)CCCCl
• Canonical SMILES: ClCCCC(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C14H19ClO/c1-14(2,3)12-8-6-11(7-9-12)13(16)5-4-10-15/h6-9H,4-5,10H2,1-3H3
• InChIKey: RLKSQLJFGCDUOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butylphenyl)-4-chlorobutan-1-one
• IUPAC Traditional name: 1-(4-tert-butylphenyl)-4-chlorobutan-1-one
• Synonyms: 4-tert-Butyl-gamma-chlorobutyrophenone; 4'-tert-Butyl-4-chlorobutyrophenone; 4′-tert-Butyl-4-chlorobutyrophenone; 4-叔丁基-4-氯苯丁酮; 4′-叔丁基-4-氯丁酰苯

Database IDs

• CAS Number: 43076-61-5
• EC Number: 256-077-8
• MDL Number: MFCD00018996
• Beilstein Number: 780343
• PubChem SID: 162245880; 24892123
• PubChem CID: 2723694

CALCULATED PROPERTIES

• Acid pKa: 16.146137
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1389675
• LogD (pH = 7.4): 4.1389675
• Log P: 4.1389675
• Molar Refractivity: 69.3343 cm^3
• Polarizability: 26.846455 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-49 °C(lit.); 47-49°C
• Boiling Point: 152-155°C/1mm

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-41-43-51/53
• Safety Statements: 26-36/37/39-61
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H317-H318-H411
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 96%; 98%
• Linear Formula: (CH3)3CC6H4CO(CH2)3Cl

DETAILS

Sigma Aldrich - B91404

Packaging
50 g in glass bottle