CAS
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4-(5-Formyl-2-methoxyphenoxy)butanenitrile
Catalog Number
ACMA00002291
Category
Ethers
Molecular Weight
219.24
Molecular Formula
C12H12O5
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Specification
Hazard Statements
H315-H319-H335
RIDADR
NONH for all modes of transport
Symbol
GHS07
What is the molecular formula of the compound?
The molecular formula is C12H13NO3.
What is the molecular weight of the compound?
The molecular weight is 219.24 g/mol.
What is the IUPAC name of the compound?
The IUPAC name is 4-(5-formyl-2-methoxyphenoxy)butanenitrile.
What is the InChI of the compound?
The InChI is InChI=1S/C12H13NO3/c1-15-11-5-4-10(9-14)8-12(11)16-7-3-2-6-13/h4-5,8-9H,2-3,7H2,1H3.
What is the InChIKey of the compound?
The InChIKey is FJHRBOQTQGXTGF-UHFFFAOYSA-N.
What is the canonical SMILES of the compound?
The canonical SMILES is COC1=C(C=C(C=C1)C=O)OCCCC#N.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value is 1.4.
How many hydrogen bond donor counts does the compound have?
The compound has 0 hydrogen bond donor counts.
How many hydrogen bond acceptor counts does the compound have?
The compound has 4 hydrogen bond acceptor counts.
How many rotatable bond counts does the compound have?
The compound has 6 rotatable bond counts.
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