Home > Compound List > Compound details
41438-18-0 molecular structure
click picture or here to close

4-hydroxy-2-methylbenzaldehyde

ChemBase ID: 67108
Molecular Formular: C8H8O2
Molecular Mass: 136.14792
Monoisotopic Mass: 136.0524295
SMILES and InChIs

SMILES:
C(=O)c1c(cc(cc1)O)C
Canonical SMILES:
O=Cc1ccc(cc1C)O
InChI:
InChI=1S/C8H8O2/c1-6-4-8(10)3-2-7(6)5-9/h2-5,10H,1H3
InChIKey:
JDWWIEFMFPWBST-UHFFFAOYSA-N

Cite this record

CBID:67108 http://www.chembase.cn/molecule-67108.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxy-2-methylbenzaldehyde
IUPAC Traditional name
4-hydroxy-2-methylbenzaldehyde
Synonyms
4-Hydroxy-2-methylbenzaldehyde
4-Hydroxy-2-methyl-benzaldehyde
CAS Number
41438-18-0
MDL Number
MFCD04037443
PubChem SID
162032844
PubChem CID
458185

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.4392443  H Acceptors
H Donor LogD (pH = 5.5) 1.89067 
LogD (pH = 7.4) 1.616306  Log P 1.8956043 
Molar Refractivity 39.6641 cm3 Polarizability 14.589216 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)
Hydrophobicity(logP)
1.942 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle