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608-25-3 molecular structure
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2-methylbenzene-1,3-diol

ChemBase ID: 104353
Molecular Formular: C7H8O2
Molecular Mass: 124.13722
Monoisotopic Mass: 124.0524295
SMILES and InChIs

SMILES:
Cc1c(O)cccc1O
Canonical SMILES:
Oc1cccc(c1C)O
InChI:
InChI=1S/C7H8O2/c1-5-6(8)3-2-4-7(5)9/h2-4,8-9H,1H3
InChIKey:
ZTMADXFOCUXMJE-UHFFFAOYSA-N

Cite this record

CBID:104353 http://www.chembase.cn/molecule-104353.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylbenzene-1,3-diol
IUPAC Traditional name
1,3-benzenediol, 2-methyl-
Synonyms
2-Methylresorcinol
2,6-Dihydroxytoluene
2-METHYLRESORCINOL
2,6-DIHYDROXYTOLUENE
2-Methylbenzene-1,3-diol
2-甲基间苯二酚
2,6-二羟基甲苯
CAS Number
608-25-3
EC Number
210-155-8
MDL Number
MFCD00002271
Beilstein Number
2042177
PubChem SID
162091562
24897216
24858264
24863673
PubChem CID
11843

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.685869  H Acceptors
H Donor LogD (pH = 5.5) 1.8795084 
LogD (pH = 7.4) 1.877306  Log P 1.8795365 
Molar Refractivity 35.061 cm3 Polarizability 13.302016 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
114-120 °C(lit.) expand Show data source
114-121 °C expand Show data source
118-122°C expand Show data source
120-122°C expand Show data source
Boiling Point
264 °C(lit.) expand Show data source
264°C expand Show data source
264°C expand Show data source
Flash Point
135 °C expand Show data source
135°C(275°F) expand Show data source
275 °F expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
VH2009500 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
1759 expand Show data source
2811 expand Show data source
UN2811 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
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
8 expand Show data source
Packing Group
3 expand Show data source
II expand Show data source
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
25-36/37/38 expand Show data source
R:25 expand Show data source
R:25-34 expand Show data source
Safety Statements
26-36/37-45 expand Show data source
26-36-45 expand Show data source
S:27/28-29-36/37/39-45 expand Show data source
S:28-29-36/37/39-45 expand Show data source
EU Classification
C10 expand Show data source
EU Hazard Identification Number
8B expand Show data source
Emergency Response Guidebook(ERG) Number
154 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301 + P310-P305 + P351 + P338 expand Show data source
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
≥90% (GC) expand Show data source
90% expand Show data source
98% expand Show data source
Grade
technical expand Show data source
technical grade expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
CH3C6H3(OH)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02155656 external link
(2,6-Dihydroxytoluene)
MP Biomedicals - 05207027 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - M80407 external link
Packaging
100, 500 g in poly bottle
Sigma Aldrich - 302589 external link
Packaging
25, 100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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