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51632-16-7 molecular structure
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1-(bromomethyl)-3-phenoxybenzene

ChemBase ID: 75973
Molecular Formular: C13H11BrO
Molecular Mass: 263.12984
Monoisotopic Mass: 261.99932697
SMILES and InChIs

SMILES:
O(c1cccc(c1)CBr)c1ccccc1
Canonical SMILES:
BrCc1cccc(c1)Oc1ccccc1
InChI:
InChI=1S/C13H11BrO/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9H,10H2
InChIKey:
UJUNUASMYSTBSK-UHFFFAOYSA-N

Cite this record

CBID:75973 http://www.chembase.cn/molecule-75973.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(bromomethyl)-3-phenoxybenzene
IUPAC Traditional name
1-(bromomethyl)-3-phenoxybenzene
Synonyms
1-(bromomethyl)-3-phenoxybenzene
1-(Bromomethyl)-3-phenoxybenzene
3-Phenoxybenzyl bromide
3-(Bromomethyl)diphenyl ether
CAS Number
51632-16-7
MDL Number
MFCD01761658
PubChem SID
162040891
PubChem CID
94544

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.24627  LogD (pH = 7.4) 4.24627 
Log P 4.24627  Molar Refractivity 65.1492 cm3
Polarizability 25.084688 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
112-118°C/0.1mm expand Show data source
Storage Warning
Corrosive/Harmful/Light Sensitive expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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