Home > Compound List > Compound details
496-73-1 molecular structure
click picture or here to close

4-methylbenzene-1,3-diol

ChemBase ID: 139702
Molecular Formular: C7H8O2
Molecular Mass: 124.13722
Monoisotopic Mass: 124.0524295
SMILES and InChIs

SMILES:
Cc1ccc(cc1O)O
Canonical SMILES:
Oc1ccc(c(c1)O)C
InChI:
InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3
InChIKey:
FNYDIAAMUCQQDE-UHFFFAOYSA-N

Cite this record

CBID:139702 http://www.chembase.cn/molecule-139702.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methylbenzene-1,3-diol
IUPAC Traditional name
1,3-benzenediol, 4-methyl-
Synonyms
4-Methylbenzene-1,3-diol
2,4-Toluenediol
1,3-Dihydroxy-4-methylbenzene
2,4-Dihydroxyphenylmethane
2,4-Dihydroxytoluene
4-Methyl-1,3-benzenediol
4-Methylresorcinol
1,3-二羟基-4-甲基苯
2,4-二羟基甲苯
2,4-二羟基苯基甲烷
4-甲基-1,3-苯二酚
4-甲基间苯二酚
CAS Number
496-73-1
EC Number
207-827-8
MDL Number
MFCD00016452
PubChem SID
24884301
162233950
PubChem CID
10333

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10333 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.6157055  H Acceptors
H Donor LogD (pH = 5.5) 1.8795035 
LogD (pH = 7.4) 1.8769162  Log P 1.8795365 
Molar Refractivity 35.061 cm3 Polarizability 13.300604 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
104-108 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-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
97% expand Show data source
Linear Formula
H3CC6H3(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 657581 external link
Packaging
1, 5 g in glass bottle

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