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95-71-6 molecular structure
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2-methylbenzene-1,4-diol

ChemBase ID: 75095
Molecular Formular: C7H8O2
Molecular Mass: 124.13722
Monoisotopic Mass: 124.0524295
SMILES and InChIs

SMILES:
Oc1ccc(cc1C)O
Canonical SMILES:
Oc1ccc(c(c1)C)O
InChI:
InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3
InChIKey:
CNHDIAIOKMXOLK-UHFFFAOYSA-N

Cite this record

CBID:75095 http://www.chembase.cn/molecule-75095.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylbenzene-1,4-diol
IUPAC Traditional name
1,4-benzenediol, 2-methyl-
Synonyms
2,5-Dihydroxytoluene
Methylhydroquinone
Toluhydroquinone
Methylhydroquinone
2,5-DIHYDROXYTOLUENE
2-Methylhydroquinone
2-methylbenzene-1,4-diol
邻甲基对苯二酚
甲基氢醌
2-甲基对苯二酚
CAS Number
95-71-6
EC Number
202-443-7
MDL Number
MFCD00002345
Beilstein Number
2041489
PubChem SID
162040013
24847123
24889240
24854448
PubChem CID
7253

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.908849  H Acceptors
H Donor LogD (pH = 5.5) 1.8795197 
LogD (pH = 7.4) 1.8781999  Log P 1.8795365 
Molar Refractivity 35.061 cm3 Polarizability 13.300373 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
126-128 °C expand Show data source
127-130°C expand Show data source
128 - 130°C expand Show data source
128-130 °C(lit.) expand Show data source
Boiling Point
285°C expand Show data source
Flash Point
172 °C expand Show data source
172°C(341°F) expand Show data source
341.6 °F expand Show data source
Auto Ignition Point
851 °F expand Show data source
Hydrophobicity(logP)
1.257 expand Show data source
RTECS
MX6700000 expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
S:20-25-26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
≥99% expand Show data source
95% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3C6H3-1,4-(OH)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05207026 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 112968 external link
Packaging
1 kg in poly bottle
250 g in poly bottle
Sigma Aldrich - 240974 external link
Packaging
50 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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