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95333-95-2 molecular structure
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3-(3,5-dichlorophenyl)propanoic acid

ChemBase ID: 141233
Molecular Formular: C9H8Cl2O2
Molecular Mass: 219.06462
Monoisotopic Mass: 217.99013486
SMILES and InChIs

SMILES:
c1c(cc(cc1Cl)Cl)CCC(=O)O
Canonical SMILES:
OC(=O)CCc1cc(Cl)cc(c1)Cl
InChI:
InChI=1S/C9H8Cl2O2/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5H,1-2H2,(H,12,13)
InChIKey:
GQICJNXGCGRFBA-UHFFFAOYSA-N

Cite this record

CBID:141233 http://www.chembase.cn/molecule-141233.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3,5-dichlorophenyl)propanoic acid
IUPAC Traditional name
3-(3,5-dichlorophenyl)propanoic acid
Synonyms
3-(3,5-dichlorophenyl)propanoic acid
3-(3,5-Dichlorophenyl)propionic acid
3-(3,5-二氯苯基)丙酸
CAS Number
95333-95-2
MDL Number
MFCD04037332
PubChem SID
162235468
PubChem CID
819305

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 819305 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5867014  H Acceptors
H Donor LogD (pH = 5.5) 1.3554683 
LogD (pH = 7.4) -0.08398194  Log P 3.263652 
Molar Refractivity 51.5762 cm3 Polarizability 20.18801 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
56-60 °C expand Show data source
Hydrophobicity(logP)
3.329 expand Show data source
European Hazard Symbols
X expand Show data source
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 expand Show data source
22-36/37/38 expand Show data source
Safety Statements
23-26-36/37-60 expand Show data source
26 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H302-H319 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C9H8Cl2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 692123 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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