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567-61-3 molecular structure
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2-hydroxy-6-methylbenzoic acid

ChemBase ID: 68841
Molecular Formular: C8H8O3
Molecular Mass: 152.14732
Monoisotopic Mass: 152.04734412
SMILES and InChIs

SMILES:
C(=O)(c1c(cccc1C)O)O
Canonical SMILES:
OC(=O)c1c(C)cccc1O
InChI:
InChI=1S/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)
InChIKey:
HCJMNOSIAGSZBM-UHFFFAOYSA-N

Cite this record

CBID:68841 http://www.chembase.cn/molecule-68841.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-6-methylbenzoic acid
IUPAC Traditional name
methylsalicylic acid
6-methylsalicylic acid
Synonyms
6-Methylsalicylic acid
2-Carboxy-3-hydroxytoluene
2-Carboxy-3-methylphenol
2-Hydroxy-6-methylbenzoic acid
CAS Number
567-61-3
MDL Number
MFCD01194284
PubChem SID
162034571
PubChem CID
11279

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6845994  H Acceptors
H Donor LogD (pH = 5.5) -0.24867827 
LogD (pH = 7.4) -1.0113709  Log P 2.4906847 
Molar Refractivity 40.3363 cm3 Polarizability 15.054753 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
170-171°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
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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