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7085-19-0 molecular structure
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2-(4-chloro-2-methylphenoxy)propanoic acid

ChemBase ID: 128235
Molecular Formular: C10H11ClO3
Molecular Mass: 214.64554
Monoisotopic Mass: 214.03967189
SMILES and InChIs

SMILES:
Cc1c(ccc(c1)Cl)OC(C)C(=O)O
Canonical SMILES:
OC(=O)C(Oc1ccc(cc1C)Cl)C
InChI:
InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)
InChIKey:
WNTGYJSOUMFZEP-UHFFFAOYSA-N

Cite this record

CBID:128235 http://www.chembase.cn/molecule-128235.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-chloro-2-methylphenoxy)propanoic acid
IUPAC Traditional name
mecoprop
Synonyms
2-(4-Chlorophenoxy)-2-methylpropionic acid
Clofibric acid
2-(4-Chlorophenoxy)isobutyric acid
(+/-)-Mecoprop
(+/-)-2-(4-Chloro-2-methylphenoxy)propanoic Acid
2-(p-Chloro-o-tolyloxy)propionic Acid
2M4KhP
Anicon B
Celatox CMPP
Compitox
Isocarnox
MCPP
Mechlorprop
Mecoprop
Morogal
NSC 60282
Okultin MP
Rankotex
SYS 67 Mecmin
U 46 KV Fluid
Mecoprop
2-(4-Chloro-2-methylphenoxy)propionic acid
Mecoprop
2-(4-氯苯氧基)异丁酸
2-(4-氯-2-甲基苯氧基)丙酸
2-甲-4-氯丙酸
CAS Number
7085-19-0
882-09-7
93-65-2
EC Number
212-925-9
202-264-4
MDL Number
MFCD00002648
MFCD00004192
Beilstein Number
1874067
6568283
Merck Index
142378
PubChem SID
24862227
162222544
24899183
PubChem CID
7153
KEGG ID
C18742
Wikipedia Title
Mecoprop

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.465226  H Acceptors
H Donor LogD (pH = 5.5) 0.95470816 
LogD (pH = 7.4) -0.4056939  Log P 2.979788 
Molar Refractivity 52.9457 cm3 Polarizability 20.724642 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)
Solubility
900 mg/l (20 °C) in water expand Show data source
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Solid expand Show data source
Melting Point
119-120°C expand Show data source
92-94°C expand Show data source
94–95 °C expand Show data source
Boiling Point
decomposes expand Show data source
Flash Point
100 °C expand Show data source
212 °F expand Show data source
Storage Condition
Refrigerator expand Show data source
RTECS
UE9455000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22 expand Show data source
22-38-41-50/53 expand Show data source
Safety Statements
13-26-37/39-60-61 expand Show data source
36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
Main Hazard
Xn, N expand Show data source
GHS Hazard statements
H302 expand Show data source
H302-H315-H318-H410 expand Show data source
GHS Precautionary statements
P264-P270-P301+P312-P330-P501A expand Show data source
P273-P280-P305 + P351 + P338-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
98% expand Show data source
Grade
analytical standard expand Show data source
PESTANAL®, analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Packaging
ampule of 100 mg expand Show data source
Empirical Formula (Hill Notation)
C10H11ClO3 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 36147 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Gagne, F., et al.: Environ. Res., 103, 238 (2007)
  • • LaChapelle, A., et al.: Reprod. Toxicol., 23, 20 (2007)
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PATENTS

PATENTS

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INTERNET

INTERNET

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