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13036-02-7 molecular structure
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1,3-dimethyl 5-hydroxybenzene-1,3-dicarboxylate

ChemBase ID: 145994
Molecular Formular: C10H10O5
Molecular Mass: 210.1834
Monoisotopic Mass: 210.05282342
SMILES and InChIs

SMILES:
COC(=O)c1cc(cc(c1)O)C(=O)OC
Canonical SMILES:
COC(=O)c1cc(O)cc(c1)C(=O)OC
InChI:
InChI=1S/C10H10O5/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5,11H,1-2H3
InChIKey:
DOSDTCPDBPRFHQ-UHFFFAOYSA-N

Cite this record

CBID:145994 http://www.chembase.cn/molecule-145994.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dimethyl 5-hydroxybenzene-1,3-dicarboxylate
IUPAC Traditional name
1,3-dimethyl 5-hydroxybenzene-1,3-dicarboxylate
Synonyms
Dimethyl 5-hydroxybenzene-1,3-dicarboxylate
Dimethyl 5-hydroxyisophthalate
5-Hydroxyisophthalic acid dimethyl ester
Dimethyl 5-hydroxyisophthalate
1,3-dimethyl 5-hydroxybenzene-1,3-dicarboxylate
5-羟基苯-1,3-二羧酸二甲酯
5-羟基间苯二甲酸二甲酯
CAS Number
13036-02-7
EC Number
235-899-0
MDL Number
MFCD00134367
Beilstein Number
2650120
PubChem SID
162240194
24863128
PubChem CID
83065

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.737499  H Acceptors
H Donor LogD (pH = 5.5) 1.676385 
LogD (pH = 7.4) 1.6572679  Log P 1.6766344 
Molar Refractivity 52.0895 cm3 Polarizability 19.86416 Å3
Polar Surface Area 72.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
162 - 164°C expand Show data source
162-164 °C(lit.) expand Show data source
162-164°C expand Show data source
Hydrophobicity(logP)
2.143 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
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
95% expand Show data source
98% expand Show data source
Linear Formula
HOC6H3-1,3-(CO2CH3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 371785 external link
Packaging
10, 50 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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