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4068-78-4 molecular structure
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methyl 5-chloro-2-hydroxybenzoate

ChemBase ID: 45283
Molecular Formular: C8H7ClO3
Molecular Mass: 186.59238
Monoisotopic Mass: 186.00837176
SMILES and InChIs

SMILES:
c1(C(=O)OC)c(ccc(c1)Cl)O
Canonical SMILES:
COC(=O)c1cc(Cl)ccc1O
InChI:
InChI=1S/C8H7ClO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3
InChIKey:
KJWHRMZKJXOWFC-UHFFFAOYSA-N

Cite this record

CBID:45283 http://www.chembase.cn/molecule-45283.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-chloro-2-hydroxybenzoate
IUPAC Traditional name
methyl 5-chloro-2-hydroxybenzoate
Synonyms
5-Chloro-2-hydroxybenzoic acid methyl ester
Methyl 5-chlorosalicylate
Methyl 5-chloro-2-hydroxybenzoate
Methyl 5-chlorosalicylate
Methyl 5-chloro-2-hydroxybenzoate
5-氯-2-羟基苯甲酸甲酯
5-氯水杨酸甲酯
CAS Number
4068-78-4
EC Number
223-778-5
MDL Number
MFCD00016461
PubChem SID
24850114
162050046
PubChem CID
77684

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.188397  H Acceptors
H Donor LogD (pH = 5.5) 2.9271138 
LogD (pH = 7.4) 2.9202464  Log P 2.9272022 
Molar Refractivity 44.869 cm3 Polarizability 17.296558 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
42-43°C expand Show data source
44-48°C expand Show data source
46 - 48°C expand Show data source
46-50 °C(lit.) expand Show data source
Flash Point
>110°C(230°F) expand Show data source
Hydrophobicity(logP)
3.151 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
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
false expand Show data source
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
97% expand Show data source
Empirical Formula (Hill Notation)
C8H7ClO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 165018 external link
Packaging
100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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