CAS
904328-95-6 Purity
96%
904328-95-6 Purity
96%
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4-(3-Cyanophenyl)-2-methyl-1-butene
CAS
90433-28-6
Catalog Number
ACM90433286
Category
Other Products
Molecular Weight
171.24
Molecular Formula
C12H13N
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Specification
Synonyms
4-(3-CYANOPHENYL)-2-METHYL-1-BUTENE
IUPAC Name
3-(3-methylbut-3-enyl)benzonitrile
Canonical SMILES
CC(=C)CCC1=CC=CC(=C1)C#N
InChI Key
KCXUVSZVSWWVGE-UHFFFAOYSA-N
Boiling Point
266.587ºC at 760 mmHg
Flash Point
115.175ºC
Density
0.966g/cm³
Exact Mass
171.10500
H-Bond Acceptor
1
H-Bond Donor
0
What is the molecular formula of the compound?
The molecular formula of the compound is C12H13N.
What is the molecular weight of the compound?
The molecular weight of the compound is 171.24 g/mol.
What is the IUPAC name of the compound?
The IUPAC name of the compound is 3-(3-methylbut-3-enyl)benzonitrile.
What is the InChIKey of the compound?
The InChIKey of the compound is KCXUVSZVSWWVGE-UHFFFAOYSA-N.
What is the Canonical SMILES of the compound?
The Canonical SMILES of the compound is CC(=C)CCC1=CC(=CC=C1)C#N.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value of the compound is 3.6.
How many hydrogen bond donor counts does the compound have?
The compound has 0 hydrogen bond donor count.
What is the exact mass of the compound?
The exact mass of the compound is 171.104799419 g/mol.
How many rotatable bond counts does the compound have?
The compound has 3 rotatable bond count.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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