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9003-56-9 molecular structure
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buta-1,3-diene; ethenylbenzene; prop-2-enenitrile

ChemBase ID: 125620
Molecular Formular: C15H17N
Molecular Mass: 211.30218
Monoisotopic Mass: 211.13609955
SMILES and InChIs

SMILES:
N#CC=C.C=Cc1ccccc1.C=CC=C
Canonical SMILES:
C=Cc1ccccc1.C=CC=C.C=CC#N
InChI:
InChI=1S/C8H8.C4H6.C3H3N/c1-2-8-6-4-3-5-7-8;1-3-4-2;1-2-3-4/h2-7H,1H2;3-4H,1-2H2;2H,1H2
InChIKey:
XECAHXYUAAWDEL-UHFFFAOYSA-N

Cite this record

CBID:125620 http://www.chembase.cn/molecule-125620.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
buta-1,3-diene; ethenylbenzene; prop-2-enenitrile
IUPAC Traditional name
1,3-butadiene; acrylonitrile; styrene
Synonyms
Acrylonitrile butadiene styrene
CAS Number
9003-56-9
PubChem SID
162219970
PubChem CID
24756
Chemspider ID
23143
Wikipedia Title
Acrylonitrile_butadiene_styrene

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7099478  LogD (pH = 7.4) 2.7099478 
Log P 2.7099478  Molar Refractivity 35.7443 cm3
Polarizability 13.950644 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

REFERENCES

REFERENCES

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PATENTS

PATENTS

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