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20624-87-7 molecular structure
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3-chloro-4,5-dimethoxybenzoic acid

ChemBase ID: 142179
Molecular Formular: C9H9ClO4
Molecular Mass: 216.61836
Monoisotopic Mass: 216.01893645
SMILES and InChIs

SMILES:
COc1cc(cc(c1OC)Cl)C(=O)O
Canonical SMILES:
COc1cc(cc(c1OC)Cl)C(=O)O
InChI:
InChI=1S/C9H9ClO4/c1-13-7-4-5(9(11)12)3-6(10)8(7)14-2/h3-4H,1-2H3,(H,11,12)
InChIKey:
WUBQRSNEXSSLFX-UHFFFAOYSA-N

Cite this record

CBID:142179 http://www.chembase.cn/molecule-142179.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-4,5-dimethoxybenzoic acid
IUPAC Traditional name
3-chloro-4,5-dimethoxybenzoic acid
Synonyms
3-Chloro-4,5-dimethoxybenzoic acid
3-chloro-4,5-dimethoxybenzoic acid
3-氯-4,5-二甲氧基苯甲酸
CAS Number
20624-87-7
MDL Number
MFCD05263734
PubChem SID
162236409
24882972
PubChem CID
240053

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 240053 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9788957  H Acceptors
H Donor LogD (pH = 5.5) 0.3897768 
LogD (pH = 7.4) -1.2515187  Log P 1.9195309 
Molar Refractivity 51.0454 cm3 Polarizability 19.71227 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
189-193 °C(lit.) expand Show data source
191 - 193°C expand Show data source
Hydrophobicity(logP)
2.166 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Linear Formula
(CH3O)2C6H2(Cl)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 638749 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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