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56442-18-3 molecular structure
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4-[(3,4-dichlorophenyl)methoxy]benzoic acid

ChemBase ID: 37291
Molecular Formular: C14H10Cl2O3
Molecular Mass: 297.1334
Monoisotopic Mass: 296.00069954
SMILES and InChIs

SMILES:
C(=O)(c1ccc(OCc2cc(c(cc2)Cl)Cl)cc1)O
Canonical SMILES:
OC(=O)c1ccc(cc1)OCc1ccc(c(c1)Cl)Cl
InChI:
InChI=1S/C14H10Cl2O3/c15-12-6-1-9(7-13(12)16)8-19-11-4-2-10(3-5-11)14(17)18/h1-7H,8H2,(H,17,18)
InChIKey:
ZCGYVYRMBOFTPZ-UHFFFAOYSA-N

Cite this record

CBID:37291 http://www.chembase.cn/molecule-37291.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(3,4-dichlorophenyl)methoxy]benzoic acid
IUPAC Traditional name
4-[(3,4-dichlorophenyl)methoxy]benzoic acid
Synonyms
4-[(3,4-Dichlorobenzyl)oxy]benzoic acid
4-[(3,4-Dichlorobenzyl)oxy]benzenecarboxylic acid
CAS Number
56442-18-3
MDL Number
MFCD06200988
PubChem SID
161000598
PubChem CID
2764449

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764449 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.35633  H Acceptors
H Donor LogD (pH = 5.5) 3.233705 
LogD (pH = 7.4) 1.4844431  Log P 4.4057198 
Molar Refractivity 73.9996 cm3 Polarizability 28.579163 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
210 - 214 °C expand Show data source
210-214°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
> 95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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