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37908-96-6 molecular structure
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3-chloro-4-methoxybenzoic acid

ChemBase ID: 52326
Molecular Formular: C8H7ClO3
Molecular Mass: 186.59238
Monoisotopic Mass: 186.00837176
SMILES and InChIs

SMILES:
C(=O)(c1cc(c(cc1)OC)Cl)O
Canonical SMILES:
COc1ccc(cc1Cl)C(=O)O
InChI:
InChI=1S/C8H7ClO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
InChIKey:
IBCQUQXCTOPJOD-UHFFFAOYSA-N

Cite this record

CBID:52326 http://www.chembase.cn/molecule-52326.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-4-methoxybenzoic acid
IUPAC Traditional name
3-chloro-4-methoxybenzoic acid
Synonyms
3-Chloro-4-methoxybenzoic acid
3-Chloro-p-anisic acid
3-Chloro-4-methoxybenzoic acid
3-氯对茴香酸
3-氯-4-甲氧基苯甲酸
CAS Number
37908-96-6
EC Number
253-708-9
MDL Number
MFCD00016512
Beilstein Number
2087584
PubChem SID
24883933
162057089
PubChem CID
169982

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2026863  H Acceptors
H Donor LogD (pH = 5.5) 0.7610589 
LogD (pH = 7.4) -0.9544246  Log P 2.077202 
Molar Refractivity 44.5822 cm3 Polarizability 17.149246 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
213-215°C expand Show data source
215-219°C expand Show data source
216-218 °C(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-50 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
60-61 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H319-H400 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P273-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
98+% expand Show data source
Linear Formula
H3COC6H3(Cl)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 653179 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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