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3306-07-8 molecular structure
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3-chloro-1-phenylprop-2-en-1-one

ChemBase ID: 142614
Molecular Formular: C9H7ClO
Molecular Mass: 166.60428
Monoisotopic Mass: 166.01854252
SMILES and InChIs

SMILES:
c1ccc(cc1)C(=O)/C=C/Cl
Canonical SMILES:
Cl/C=C/C(=O)c1ccccc1
InChI:
InChI=1S/C9H7ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-7H
InChIKey:
MHZUGELJKUYWQA-UHFFFAOYSA-N

Cite this record

CBID:142614 http://www.chembase.cn/molecule-142614.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-1-phenylprop-2-en-1-one
IUPAC Traditional name
3-chloro-1-phenylprop-2-en-1-one
Synonyms
3-Chloroacrylophenone
2-Benzoylvinyl chloride
3-Chloro-1-phenyl-2-propen-1-one
2-苯甲酰乙烯基氯
3-氯-1-苯基-2-丙烯-1-酮
CAS Number
3306-07-8
MDL Number
MFCD01673879
Beilstein Number
774420
PubChem SID
162236840
PubChem CID
6380917

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
688673 external link Add to cart Please log in.
Data Source Data ID
PubChem 6380917 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.577257  H Acceptors
H Donor LogD (pH = 5.5) 2.604384 
LogD (pH = 7.4) 2.604384  Log P 2.604384 
Molar Refractivity 45.9101 cm3 Polarizability 17.48603 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥96.0% expand Show data source
≥96.0% (GC) expand Show data source
Empirical Formula (Hill Notation)
C9H7ClO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 688673 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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