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578-39-2 molecular structure
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4-hydroxy-2-methylbenzoic acid

ChemBase ID: 142905
Molecular Formular: C8H8O3
Molecular Mass: 152.14732
Monoisotopic Mass: 152.04734412
SMILES and InChIs

SMILES:
Cc1cc(ccc1C(=O)O)O
Canonical SMILES:
Oc1ccc(c(c1)C)C(=O)O
InChI:
InChI=1S/C8H8O3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3,(H,10,11)
InChIKey:
BBMFSGOFUHEVNP-UHFFFAOYSA-N

Cite this record

CBID:142905 http://www.chembase.cn/molecule-142905.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxy-2-methylbenzoic acid
IUPAC Traditional name
4-hydroxy-2-methylbenzoic acid
Synonyms
4-Hydroxy-2-methylbenzoic acid
4-hydroxy-2-methylbenzoic acid
4-Hydroxy-o-toluic acid
4-羟基-2-甲基苯甲酸
CAS Number
578-39-2
EC Number
209-422-1
MDL Number
MFCD02182261
PubChem SID
162237131
24883932
PubChem CID
68475

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2611175  H Acceptors
H Donor LogD (pH = 5.5) 0.5796422 
LogD (pH = 7.4) -1.1519552  Log P 1.8406848 
Molar Refractivity 40.3363 cm3 Polarizability 15.052212 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
177-181 °C expand Show data source
177-181°C expand Show data source
Hydrophobicity(logP)
1.756 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
22-37/38-41 expand Show data source
22-41 expand Show data source
Safety Statements
26-36/37/39-60 expand Show data source
26-39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H318-H335 expand Show data source
H302-H318 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501 expand Show data source
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Linear Formula
HOC6H3(CH3)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 653160 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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