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644-36-0 molecular structure
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2-(2-methylphenyl)acetic acid

ChemBase ID: 8027
Molecular Formular: C9H10O2
Molecular Mass: 150.1745
Monoisotopic Mass: 150.06807956
SMILES and InChIs

SMILES:
c1ccc(c(c1)CC(=O)O)C
Canonical SMILES:
OC(=O)Cc1ccccc1C
InChI:
InChI=1S/C9H10O2/c1-7-4-2-3-5-8(7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey:
RZWGTXHSYZGXKF-UHFFFAOYSA-N

Cite this record

CBID:8027 http://www.chembase.cn/molecule-8027.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-methylphenyl)acetic acid
IUPAC Traditional name
(2-methylphenyl)acetic acid
Synonyms
o-TOLYLACETIC ACID
2-Methylphenylacetic acid
o-Tolylacetic acid
2-(Carboxymethyl)toluene
o-Tolylacetic acid
2-Methylphenylacetic acid 98%
2-Tolylacetic acid
2-甲基苯乙酸
邻甲基苯乙酸
邻甲苯基乙酸
CAS Number
644-36-0
EC Number
211-416-9
MDL Number
MFCD00004328
Beilstein Number
1936952
PubChem SID
24900171
160971334
PubChem CID
69519

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.693783  H Acceptors
H Donor LogD (pH = 5.5) 1.255972 
LogD (pH = 7.4) -0.5218714  Log P 2.1244154 
Molar Refractivity 42.4068 cm3 Polarizability 16.281534 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
86-90°C expand Show data source
88-90 °C(lit.) expand Show data source
88-90°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
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 Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Grade
ReagentPlus® expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3C6H4CH2CO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05219024 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - T38083 external link
Packaging
25 g in poly bottle
5 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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