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MFCD09801077 molecular structure
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4-(2-bromoprop-2-en-1-yl)-2-chloro-1-methylbenzene

ChemBase ID: 73830
Molecular Formular: C10H10BrCl
Molecular Mass: 245.5434
Monoisotopic Mass: 243.96544
SMILES and InChIs

SMILES:
Clc1c(ccc(c1)CC(=C)Br)C
Canonical SMILES:
BrC(=C)Cc1ccc(c(c1)Cl)C
InChI:
InChI=1S/C10H10BrCl/c1-7-3-4-9(5-8(2)11)6-10(7)12/h3-4,6H,2,5H2,1H3
InChIKey:
NXFQOLKYBMTGQN-UHFFFAOYSA-N

Cite this record

CBID:73830 http://www.chembase.cn/molecule-73830.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-bromoprop-2-en-1-yl)-2-chloro-1-methylbenzene
IUPAC Traditional name
4-(2-bromoprop-2-en-1-yl)-2-chloro-1-methylbenzene
Synonyms
2-Bromo-3-(3-chloro-4-methylphenyl)prop-1-ene
4-(2-Bromoallyl)-2-chlorotoluene
MDL Number
MFCD09801077
PubChem SID
162038749
PubChem CID
24721744

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR01933 external link Add to cart Please log in.
Data Source Data ID
PubChem 24721744 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.4348464  LogD (pH = 7.4) 4.4348464 
Log P 4.4348464  Molar Refractivity 57.8795 cm3
Polarizability 21.911417 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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