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94-81-5 molecular structure
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4-(4-chloro-2-methylphenoxy)butanoic acid

ChemBase ID: 128224
Molecular Formular: C11H13ClO3
Molecular Mass: 228.67212
Monoisotopic Mass: 228.05532196
SMILES and InChIs

SMILES:
Cc1c(ccc(c1)Cl)OCCCC(=O)O
Canonical SMILES:
OC(=O)CCCOc1ccc(cc1C)Cl
InChI:
InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKey:
LLWADFLAOKUBDR-UHFFFAOYSA-N

Cite this record

CBID:128224 http://www.chembase.cn/molecule-128224.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-chloro-2-methylphenoxy)butanoic acid
IUPAC Traditional name
MCPB
Synonyms
MCPB
4-(4-Chloro-o-tolyloxy)butyric acid
4-(4-Chloro-2-methylphenoxy)butyric acid
MCPB
4-(4-氯-2-甲基苯氧基)丁酸
4-(4-氯-邻甲苯氧基)丁酸
2 甲 4 氯丁酸
CAS Number
94-81-5
EC Number
202-365-3
MDL Number
MFCD00002820
Beilstein Number
2215202
PubChem SID
24862225
162222533
24899181
PubChem CID
7207
Chemspider ID
6938
Wikipedia Title
MCPB

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0615845  H Acceptors
H Donor LogD (pH = 5.5) 1.4862452 
LogD (pH = 7.4) -0.18599083  Log P 2.936698 
Molar Refractivity 57.9062 cm3 Polarizability 22.553087 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
ES8575000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) 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
50/53 expand Show data source
Safety Statements
60-61 expand Show data source
GHS Pictograms
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H410 expand Show data source
GHS Precautionary statements
P273-P501 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Grade
analytical standard expand Show data source
PESTANAL®, analytical standard expand Show data source
Packaging
ampule of 100 mg expand Show data source
Empirical Formula (Hill Notation)
C11H13ClO3 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 36145 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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