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33697-81-3 molecular structure
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2-(3-chloro-4-hydroxyphenyl)acetic acid

ChemBase ID: 91242
Molecular Formular: C8H7ClO3
Molecular Mass: 186.59238
Monoisotopic Mass: 186.00837176
SMILES and InChIs

SMILES:
Clc1c(ccc(c1)CC(=O)O)O
Canonical SMILES:
OC(=O)Cc1ccc(c(c1)Cl)O
InChI:
InChI=1S/C8H7ClO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)
InChIKey:
IYTUKSIOQKTZEG-UHFFFAOYSA-N

Cite this record

CBID:91242 http://www.chembase.cn/molecule-91242.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-chloro-4-hydroxyphenyl)acetic acid
IUPAC Traditional name
(3-chloro-4-hydroxyphenyl)acetic acid
Synonyms
4-(Carboxymethyl)-2-chlorophenol
3-Chloro-4-hydroxyphenylacetic acid 98%
3-Chloro-4-hydroxyphenylacetic acid
3-氯-4-羟基苯乙酸
CAS Number
33697-81-3
EC Number
251-643-0
MDL Number
MFCD00004349
PubChem SID
162077946
24853445
PubChem CID
118534

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 118534 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4583466  H Acceptors
H Donor LogD (pH = 5.5) -0.12174753 
LogD (pH = 7.4) -1.5845048  Log P 1.9114735 
Molar Refractivity 44.1513 cm3 Polarizability 17.103334 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
107-109°C expand Show data source
108-110 °C(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
CY1576300 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
99% expand Show data source
Linear Formula
ClC6H3(OH)CH2CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 224529 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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