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42288-46-0 molecular structure
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2-(3,5-dimethylphenyl)acetic acid

ChemBase ID: 58734
Molecular Formular: C10H12O2
Molecular Mass: 164.20108
Monoisotopic Mass: 164.08372962
SMILES and InChIs

SMILES:
c1(cc(cc(c1)CC(=O)O)C)C
Canonical SMILES:
OC(=O)Cc1cc(C)cc(c1)C
InChI:
InChI=1S/C10H12O2/c1-7-3-8(2)5-9(4-7)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
InChIKey:
HDNBKTWQBJJYPD-UHFFFAOYSA-N

Cite this record

CBID:58734 http://www.chembase.cn/molecule-58734.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,5-dimethylphenyl)acetic acid
IUPAC Traditional name
(3,5-dimethylphenyl)acetic acid
Synonyms
(3,5-Dimethylphenyl)acetic acid
(3,5-Xylyl)acetic acid
3,5-Dimethylphenylacetic acid
3,5-Dimethylphenylacetic acid
3,5-二甲基苯基乙酸
CAS Number
42288-46-0
EC Number
000-000-0
MDL Number
MFCD00082776
Beilstein Number
2083903
PubChem SID
162063497
PubChem CID
4749495

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4749495 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.8083034  H Acceptors
H Donor LogD (pH = 5.5) 1.866369 
LogD (pH = 7.4) 0.09246295  Log P 2.637837 
Molar Refractivity 47.448 cm3 Polarizability 18.044935 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
99-103°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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