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6280-89-3 molecular structure
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2-chloro-5-methoxybenzoic acid

ChemBase ID: 68882
Molecular Formular: C8H7ClO3
Molecular Mass: 186.59238
Monoisotopic Mass: 186.00837176
SMILES and InChIs

SMILES:
C(=O)(c1c(ccc(c1)OC)Cl)O
Canonical SMILES:
COc1ccc(c(c1)C(=O)O)Cl
InChI:
InChI=1S/C8H7ClO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey:
AQHFCRYZABKUEV-UHFFFAOYSA-N

Cite this record

CBID:68882 http://www.chembase.cn/molecule-68882.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-methoxybenzoic acid
IUPAC Traditional name
2-chloro-5-methoxybenzoic acid
Synonyms
2-Chloro-5-methoxybenzoic acid
2-Chloro-5-methoxybenzoic acid
3-Carboxy-4-chloroanisole
6-Chloro-m-anisic acid
2-Chloro-5-methoxybenzoic acid 98%
2-氯-5-甲氧基苯甲酸
CAS Number
6280-89-3
MDL Number
MFCD00466261
PubChem SID
162034612
PubChem CID
221503

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8195992  H Acceptors
H Donor LogD (pH = 5.5) -0.5466064 
LogD (pH = 7.4) -1.4152755  Log P 2.077202 
Molar Refractivity 44.5822 cm3 Polarizability 17.143518 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
170-176°C expand Show data source
171-175°C expand Show data source
Hydrophobicity(logP)
2.176 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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