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5162-82-3 molecular structure
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3-chloro-4-methylbenzoic acid

ChemBase ID: 7522
Molecular Formular: C8H7ClO2
Molecular Mass: 170.59298
Monoisotopic Mass: 170.01345714
SMILES and InChIs

SMILES:
C(=O)(c1cc(c(cc1)C)Cl)O
Canonical SMILES:
OC(=O)c1ccc(c(c1)Cl)C
InChI:
InChI=1S/C8H7ClO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)
InChIKey:
SDKUOEOJAXGCLU-UHFFFAOYSA-N

Cite this record

CBID:7522 http://www.chembase.cn/molecule-7522.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-4-methylbenzoic acid
IUPAC Traditional name
p-toluic acid, 3-chloro-
Synonyms
3-Chloro-4-methylbenzoic acid
3-Chloro-p-toluic acid
3-Chloro-4-methylbenzoic acid
3-氯-4-甲基苯甲酸
CAS Number
5162-82-3
MDL Number
MFCD00045841
PubChem SID
160970829
PubChem CID
78840

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.108547  H Acceptors
H Donor LogD (pH = 5.5) 1.3427064 
LogD (pH = 7.4) -0.34525195  Log P 2.7482948 
Molar Refractivity 43.1602 cm3 Polarizability 16.326809 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
198-200°C expand Show data source
203-204°C expand Show data source
Hydrophobicity(logP)
3.195 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
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
95% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05202649 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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