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21120-65-0 molecular structure
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4-(4-methylphenoxy)benzoic acid

ChemBase ID: 76152
Molecular Formular: C14H12O3
Molecular Mass: 228.24328
Monoisotopic Mass: 228.07864424
SMILES and InChIs

SMILES:
O=C(c1ccc(cc1)Oc1ccc(cc1)C)O
Canonical SMILES:
Cc1ccc(cc1)Oc1ccc(cc1)C(=O)O
InChI:
InChI=1S/C14H12O3/c1-10-2-6-12(7-3-10)17-13-8-4-11(5-9-13)14(15)16/h2-9H,1H3,(H,15,16)
InChIKey:
DCDYPMNXCDXNJZ-UHFFFAOYSA-N

Cite this record

CBID:76152 http://www.chembase.cn/molecule-76152.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-methylphenoxy)benzoic acid
IUPAC Traditional name
4-(4-methylphenoxy)benzoic acid
Synonyms
4-(4-methylphenoxy)benzoic acid
4-(p-Tolyloxy)benzoic acid
4-(4-Methylphenoxy)benzoic acid
4-(对甲苯氧基)苯甲酸
4-(4-甲苯氧基)苯甲酸
CAS Number
21120-65-0
MDL Number
MFCD01631893
PubChem SID
24884431
162041067
PubChem CID
291994

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 291994 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2989135  H Acceptors
H Donor LogD (pH = 5.5) 2.418977 
LogD (pH = 7.4) 0.6807529  Log P 3.6445372 
Molar Refractivity 64.5962 cm3 Polarizability 24.739038 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
178-182 °C expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36-50/53 expand Show data source
Safety Statements
26-60-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319-H400 expand Show data source
GHS Precautionary statements
P273-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
H3CC6H4OC6H4CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 659517 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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