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938-95-4 molecular structure
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2-(4-chlorophenyl)propanoic acid

ChemBase ID: 137269
Molecular Formular: C9H9ClO2
Molecular Mass: 184.61956
Monoisotopic Mass: 184.02910721
SMILES and InChIs

SMILES:
CC(c1ccc(cc1)Cl)C(=O)O
Canonical SMILES:
CC(c1ccc(cc1)Cl)C(=O)O
InChI:
InChI=1S/C9H9ClO2/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6H,1H3,(H,11,12)
InChIKey:
YOZILQVNIWNPFP-UHFFFAOYSA-N

Cite this record

CBID:137269 http://www.chembase.cn/molecule-137269.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-chlorophenyl)propanoic acid
IUPAC Traditional name
2-(4-chlorophenyl)propanoic acid
Synonyms
2-(p-Chlorophenyl)propionic acid
4-Chloro-alpha-methylphenylacetic acid
DL-4-Chloro-α-methylphenylacetic acid
4-氯-α-甲基苯乙酸
4-(氯甲基)苯乙酸
CAS Number
938-95-4
EC Number
213-351-1
MDL Number
MFCD00044670
Beilstein Number
2328710
PubChem SID
24883769
162231533
PubChem CID
102525

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 102525 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8872702  H Acceptors
H Donor LogD (pH = 5.5) 1.1400576 
LogD (pH = 7.4) -0.4620964  Log P 2.7580252 
Molar Refractivity 46.7449 cm3 Polarizability 18.250957 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
55-59°C expand Show data source
57-61 °C expand Show data source
Boiling Point
121-126°C/0.2mm expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-36-43 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
26-37 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
Danger expand Show data source
GHS Hazard statements
H301-H317-H319 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P280-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
96% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
ClC6H4CH(CH3)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 650714 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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