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3260-93-3 molecular structure
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3-chloro-2-methoxybenzoic acid

ChemBase ID: 68727
Molecular Formular: C8H7ClO3
Molecular Mass: 186.59238
Monoisotopic Mass: 186.00837176
SMILES and InChIs

SMILES:
C(=O)(c1c(c(ccc1)Cl)OC)O
Canonical SMILES:
COc1c(Cl)cccc1C(=O)O
InChI:
InChI=1S/C8H7ClO3/c1-12-7-5(8(10)11)3-2-4-6(7)9/h2-4H,1H3,(H,10,11)
InChIKey:
NKVUYEGKHRDEBB-UHFFFAOYSA-N

Cite this record

CBID:68727 http://www.chembase.cn/molecule-68727.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-2-methoxybenzoic acid
IUPAC Traditional name
3-chloro-2-methoxybenzoic acid
Synonyms
3-Chloro-2-methoxybenzoic acid
3-Chloro-o-anisic acid
3-Chloro-2-methoxybenzoic acid
3-氯邻茴香酸
3-氯-2-甲氧基苯甲酸
CAS Number
3260-93-3
MDL Number
MFCD00179306
PubChem SID
162034457
PubChem CID
6423044

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6423044 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5524929  H Acceptors
H Donor LogD (pH = 5.5) 0.13604659 
LogD (pH = 7.4) -1.2818321  Log P 2.077202 
Molar Refractivity 44.5822 cm3 Polarizability 17.151546 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
118-123 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
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
Packing Group
3 expand Show data source
Risk Statements
22 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P301 + P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Linear Formula
ClC6H3(OCH3)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 696382 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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