Home > Compound List > Compound details
936-59-4 molecular structure
click picture or here to close

1-(3-chlorophenyl)propan-1-one

ChemBase ID: 92274
Molecular Formular: C9H9ClO
Molecular Mass: 168.62016
Monoisotopic Mass: 168.03419259
SMILES and InChIs

SMILES:
O=C(c1cc(ccc1)Cl)CC
Canonical SMILES:
CCC(=O)c1cccc(c1)Cl
InChI:
InChI=1S/C9H9ClO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
InChIKey:
PQWGFUFROKIJBO-UHFFFAOYSA-N

Cite this record

CBID:92274 http://www.chembase.cn/molecule-92274.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-chlorophenyl)propan-1-one
IUPAC Traditional name
1-(3-chlorophenyl)propan-1-one
Synonyms
1-(3-chlorophenyl)propan-1-one
3′-Chloropropiophenone
3'-Chloro propiophenone
1-(3-Chlorophenyl)propan-1-one
3'-Chloropropiophenone
3′-氯苯丙酮
CAS Number
936-59-4
34841-35-5
EC Number
252-242-3
MDL Number
MFCD00009925
PubChem SID
24854919
162078972
PubChem CID
587128

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.536825  H Acceptors
H Donor LogD (pH = 5.5) 2.8354738 
LogD (pH = 7.4) 2.8354738  Log P 2.8354738 
Molar Refractivity 45.8925 cm3 Polarizability 17.767063 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
45-47 °C(lit.) expand Show data source
45-47°C expand Show data source
Boiling Point
123-124°C/13mm expand Show data source
124 °C/14 mmHg(lit.) expand Show data source
Flash Point
>110°C expand Show data source
>113 °C expand Show data source
>235.4 °F expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Linear Formula
ClC6H4COC2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 248193 external link
Packaging
50, 250 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle