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480-64-8 molecular structure
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2,4-dihydroxy-6-methylbenzoic acid

ChemBase ID: 128749
Molecular Formular: C8H8O4
Molecular Mass: 168.14672
Monoisotopic Mass: 168.04225874
SMILES and InChIs

SMILES:
O=C(O)c1c(cc(O)cc1O)C
Canonical SMILES:
Oc1cc(C)c(c(c1)O)C(=O)O
InChI:
InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)
InChIKey:
AMKYESDOVDKZKV-UHFFFAOYSA-N

Cite this record

CBID:128749 http://www.chembase.cn/molecule-128749.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dihydroxy-6-methylbenzoic acid
IUPAC Traditional name
orsellinic acid
Synonyms
Orsellinic acid
Orsellinic acid
2,4-Dihydroxy-6-methylbenzoic acid hydrate
2,4-Dihydroxy-6-Methylbenzoic acid
2,4-二羟基-6-甲基苯甲酸水合物
CAS Number
480-64-8
MDL Number
MFCD00210536
PubChem SID
162223055
PubChem CID
68072
CHEBI ID
32807
CHEMBL
457583
Chemspider ID
61385
KEGG ID
C01839
Wikipedia Title
Orsellinic_acid

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9927404  H Acceptors
H Donor LogD (pH = 5.5) -0.28208354 
LogD (pH = 7.4) -1.2896265  Log P 2.1871195 
Molar Refractivity 42.3172 cm3 Polarizability 15.71458 Å3
Polar Surface Area 77.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Melting Point
175°C expand Show data source
ca 175°C dec. expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
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
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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