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90111-15-2 molecular structure
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3-hydroxy-2-methylbenzaldehyde

ChemBase ID: 289222
Molecular Formular: C8H8O2
Molecular Mass: 136.14792
Monoisotopic Mass: 136.0524295
SMILES and InChIs

SMILES:
O=Cc1cccc(O)c1C
Canonical SMILES:
O=Cc1cccc(c1C)O
InChI:
InChI=1S/C8H8O2/c1-6-7(5-9)3-2-4-8(6)10/h2-5,10H,1H3
InChIKey:
ZRYCRPNCXLQHPN-UHFFFAOYSA-N

Cite this record

CBID:289222 http://www.chembase.cn/molecule-289222.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydroxy-2-methylbenzaldehyde
IUPAC Traditional name
3-hydroxy-2-methylbenzaldehyde
Synonyms
3-Hydroxy-2-methylbenzaldehyde
CAS Number
90111-15-2
PubChem SID
180674753
PubChem CID
585876

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 585876 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.3866205  H Acceptors
H Donor LogD (pH = 5.5) 1.8955482 
LogD (pH = 7.4) 1.8911748  Log P 1.8956043 
Molar Refractivity 39.6641 cm3 Polarizability 14.590544 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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