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934-00-9 molecular structure
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3-methoxybenzene-1,2-diol

ChemBase ID: 107661
Molecular Formular: C7H8O3
Molecular Mass: 140.13662
Monoisotopic Mass: 140.04734412
SMILES and InChIs

SMILES:
COc1cccc(O)c1O
Canonical SMILES:
COc1cccc(c1O)O
InChI:
InChI=1S/C7H8O3/c1-10-6-4-2-3-5(8)7(6)9/h2-4,8-9H,1H3
InChIKey:
LPYUENQFPVNPHY-UHFFFAOYSA-N

Cite this record

CBID:107661 http://www.chembase.cn/molecule-107661.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methoxybenzene-1,2-diol
IUPAC Traditional name
1,2-benzenediol, 3-methoxy-
Synonyms
1,2-Dihydroxy-3-methoxybenzene
3-Methoxypyrocatechol
Pyrogallol monomethyl ether
3-Methoxycatechol
2,3-Dihydroxyanisole
Pyrogallol 1-methyl ether
3-METHOXYCATECHOL
3-Methoxybenzene-1,2-diol
1,2-二羟基-3-甲氧苯
3-甲氧基邻苯二酚
酚单甲醚
3-甲氧基儿茶酚
3-甲氧基苯邻二酚
CAS Number
934-00-9
EC Number
213-276-4
MDL Number
MFCD00002191
Beilstein Number
1909165
PubChem SID
162093993
24896634
PubChem CID
13622

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.564343  H Acceptors
H Donor LogD (pH = 5.5) 1.2084067 
LogD (pH = 7.4) 1.2054996  Log P 1.2084439 
Molar Refractivity 36.483 cm3 Polarizability 14.079523 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
38-43 °C expand Show data source
38-43 °C(lit.) expand Show data source
40-43°C expand Show data source
Boiling Point
146-147 °C/15 mmHg(lit.) expand Show data source
146-147°C/15mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
RTECS
CZ9002750 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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
26-37 expand Show data source
TSCA Listed
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥90% (NT) expand Show data source
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3OC6H3(OH)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05204521 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - M13203 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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