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149833-95-4 molecular structure
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4-[(4-bromophenyl)methoxy]benzaldehyde

ChemBase ID: 26063
Molecular Formular: C14H11BrO2
Molecular Mass: 291.13994
Monoisotopic Mass: 289.99424159
SMILES and InChIs

SMILES:
O=Cc1ccc(OCc2ccc(Br)cc2)cc1
Canonical SMILES:
O=Cc1ccc(cc1)OCc1ccc(cc1)Br
InChI:
InChI=1S/C14H11BrO2/c15-13-5-1-12(2-6-13)10-17-14-7-3-11(9-16)4-8-14/h1-9H,10H2
InChIKey:
HGCGRPJQAXHMMI-UHFFFAOYSA-N

Cite this record

CBID:26063 http://www.chembase.cn/molecule-26063.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(4-bromophenyl)methoxy]benzaldehyde
IUPAC Traditional name
4-[(4-bromophenyl)methoxy]benzaldehyde
Synonyms
4-(4-Bromobenzyloxy)benzaldehyde
4-[(4-Bromobenzyl)oxy]benzenecarbaldehyde
4-(4-溴苄氧基)苯甲醛
CAS Number
149833-95-4
MDL Number
MFCD02091001
PubChem SID
160989370
24878677
PubChem CID
737490

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 737490 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0213027  LogD (pH = 7.4) 4.0213027 
Log P 4.0213027  Molar Refractivity 71.3406 cm3
Polarizability 27.056278 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
88-92 °C(lit.) expand Show data source
91 - 93 °C expand Show data source
Storage Warning
IRRITANT 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
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
>95% expand Show data source
96% expand Show data source
Linear Formula
BrC6H4CH2OC6H4CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 543330 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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