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30752-18-2 molecular structure
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1-bromo-4-(pentyloxy)benzene

ChemBase ID: 295256
Molecular Formular: C11H15BrO
Molecular Mass: 243.1402
Monoisotopic Mass: 242.0306271
SMILES and InChIs

SMILES:
CCCCCOc1ccc(cc1)Br
Canonical SMILES:
CCCCCOc1ccc(cc1)Br
InChI:
InChI=1S/C11H15BrO/c1-2-3-4-9-13-11-7-5-10(12)6-8-11/h5-8H,2-4,9H2,1H3
InChIKey:
ILLQRHZDICIFRQ-UHFFFAOYSA-N

Cite this record

CBID:295256 http://www.chembase.cn/molecule-295256.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-4-(pentyloxy)benzene
IUPAC Traditional name
1-bromo-4-(pentyloxy)benzene
Synonyms
4-Bromphenyl n-pentyl ether
4-n-Pentyloxybromobenzene
1-Bromo-4-(n-pentyloxy)benzene
1-溴-4-正戊氧基苯
CAS Number
30752-18-2
MDL Number
MFCD00156123
PubChem SID
180680787
PubChem CID
7016905

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 7016905 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3527946  LogD (pH = 7.4) 4.3527946 
Log P 4.3527946  Molar Refractivity 58.6186 cm3
Polarizability 22.929781 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
TSCA Listed
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DETAILS

DETAILS

REFERENCES

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PATENTS

PATENTS

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