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17054-27-2 molecular structure
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3-(benzyloxy)-4-bromobenzoic acid

ChemBase ID: 92780
Molecular Formular: C14H11BrO3
Molecular Mass: 307.13934
Monoisotopic Mass: 305.98915621
SMILES and InChIs

SMILES:
O=C(c1cc(c(cc1)Br)OCc1ccccc1)O
Canonical SMILES:
OC(=O)c1ccc(c(c1)OCc1ccccc1)Br
InChI:
InChI=1S/C14H11BrO3/c15-12-7-6-11(14(16)17)8-13(12)18-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
InChIKey:
KZTGRPMLINNFLJ-UHFFFAOYSA-N

Cite this record

CBID:92780 http://www.chembase.cn/molecule-92780.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(benzyloxy)-4-bromobenzoic acid
IUPAC Traditional name
3-(benzyloxy)-4-bromobenzoic acid
Synonyms
3-(Benzyloxy)-4-bromobenzoic acid 98%
CAS Number
17054-27-2
MDL Number
MFCD08436069
PubChem SID
162079478
PubChem CID
22675048

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 22675048 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.804656  H Acceptors
H Donor LogD (pH = 5.5) 2.2686844 
LogD (pH = 7.4) 0.706145  Log P 3.9663832 
Molar Refractivity 72.0128 cm3 Polarizability 27.562368 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
198-201°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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