3-chloro-1-phenylpropan-1-one

• ChemBase ID: 85830
• Molecular Formular: C9H9ClO
• Molecular Mass: 168.62016
• Monoisotopic Mass: 168.03419259
• SMILES: O=C(c1ccccc1)CCCl
• Canonical SMILES: ClCCC(=O)c1ccccc1
• InChI: InChI=1S/C9H9ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: KTJRGPZVSKWRTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-phenylpropan-1-one
• IUPAC Traditional name: 3-chloro-1-phenylpropan-1-one
• Synonyms: β-Chloropropiophenone; 3-Chloro-1-phenyl-1-propanone; 3-Chloropropiophenone; 3-chloro-1-phenylpropan-1-one; 1-Phenyl-3-chloro-1-propanone; 2-Chloroethyl Phenyl Ketone; NSC 227202; NSC 37238; β-Chloroethyl phenyl ketone; ω-Chloropropiophenone; 3-Chloropropiophenone; beta-Chloropropiophenone; 3-Chloro-1-phenylpropan-1-one; 3-Chloropropiophenone 98%; 3-Chloropropiophenone 90%; β-氯苯丙酮; 3-氯-1-苯基-1-丙酮; 3-氯苯丙酮

Database IDs

• CAS Number: 936-59-4
• EC Number: 213-317-6
• MDL Number: MFCD00000990
• Beilstein Number: 2043580
• PubChem SID: 162072946; 24860332; 24855869
• PubChem CID: 70295

CALCULATED PROPERTIES

• Acid pKa: 15.403359
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.30525
• LogD (pH = 7.4): 2.30525
• Log P: 2.30525
• Molar Refractivity: 45.9134 cm^3
• Polarizability: 17.719517 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 46-50°C; 46-50°C; 48 - 50°C; 48-50 °C; 48-50 °C(lit.); 48-50°C
• Boiling Point: 113-115 °C/4 mmHg(lit.); 113-115°C/4mm; 113-115°C/4mm
• Flash Point: >110°C; >110°C(230°F); >113 °C; >235.4 °F
• Hydrophobicity(logP): 2.173

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.5% (HPLC); 95%; 96%; 98%
• Grade: purum
• Linear Formula: ClCH2CH2COC6H5

DETAILS

Sigma Aldrich - 335614

Packaging
10, 50 g in glass bottle

Sigma Aldrich - 26226

Application
Precursor of the unstable phenyl vinyl ketone

Toronto Research Chemicals - C379770

3-Chloropropiophenone is an impurity of Fluoxetine (F597100).

REFERENCES

• Wirth, D.D. et al.: Chromatographia, 46, 511 (1997)
• Lacroix, P.M. et al.: J. AOAC Int., 78, 334 (1997)
• Precursor of phenyl vinyl ketone.