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89901-02-0 molecular structure
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methyl 4-(4-chlorophenyl)benzoate

ChemBase ID: 40886
Molecular Formular: C14H11ClO2
Molecular Mass: 246.68894
Monoisotopic Mass: 246.04475727
SMILES and InChIs

SMILES:
C(=O)(c1ccc(c2ccc(cc2)Cl)cc1)OC
Canonical SMILES:
COC(=O)c1ccc(cc1)c1ccc(cc1)Cl
InChI:
InChI=1S/C14H11ClO2/c1-17-14(16)12-4-2-10(3-5-12)11-6-8-13(15)9-7-11/h2-9H,1H3
InChIKey:
UJIUMBFXWGXMOV-UHFFFAOYSA-N

Cite this record

CBID:40886 http://www.chembase.cn/molecule-40886.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(4-chlorophenyl)benzoate
IUPAC Traditional name
methyl 4-(4-chlorophenyl)benzoate
Synonyms
4′-Chlorobiphenyl-4-carboxylic acid methyl ester
Methyl 4-(4-chlorophenyl)benzoate
Methyl 4-(4-chlorophenyl)benzoate
Methyl 4'-chloro-[1,1'-biphenyl]-4-carboxylate
Methyl 4'-chloro[1,1'-biphenyl]-4-carboxylate
4'-Chlorobiphenyl-4-carboxylic acid methyl ester
Methyl 4'-chlorobiphenyl-4-carboxylate
4′-氯联苯-4-羧酸甲酯
4-(4-氯苯基)苯甲酸甲酯
4'-氯联苯-4-甲酸甲酯
CAS Number
89901-02-0
MDL Number
MFCD04117794
PubChem SID
162045649
PubChem CID
737630

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.227993  LogD (pH = 7.4) 4.227993 
Log P 4.227993  Molar Refractivity 68.0243 cm3
Polarizability 27.560362 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
113 - 115 °C expand Show data source
113-115°C expand Show data source
115-120 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant 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
3 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
TSCA Listed
false expand Show data source
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
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
Empirical Formula (Hill Notation)
C14H11ClO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 722294 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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