CAS
92642-94-9 Purity
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92642-94-9 Purity
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2-(Cyanomethyl)-2-phenylpropanedioic acid 1,3-diethyl ester
CAS
92647-37-5
Catalog Number
ACM92647375
Category
Other Products
Molecular Weight
275.299780 [g/mol]
Molecular Formula
C15H17NO4
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Specification
Synonyms
MolPort-021-873-111, AKOS023091019, DB-079374, 2-(cyanomethyl)-2-phenylPropanedioic acid 1,3-diethyl ester, 92647-37-5
IUPAC Name
diethyl 2-(cyanomethyl)-2-phenylpropanedioate
Canonical SMILES
CCOC(=O)C(CC#N)(C1=CC=CC=C1)C(=O)OCC
InChI Key
YPQUPBBEDDHCNC-UHFFFAOYSA-N
Boiling Point
136-138 °C (1mmHg)
Density
1.151±0.06 g/cm³ (20 °C, 760 mmHg)
Exact Mass
275.11600
H-Bond Acceptor
5
H-Bond Donor
0
What is the molecular formula of 2-(Cyanomethyl)-2-phenylpropanedioic acid 1,3-diethyl ester?
The molecular formula is C15H17NO4.
What are the synonyms for 2-(Cyanomethyl)-2-phenylpropanedioic acid 1,3-diethyl ester?
Some synonyms include diethyl 2-(cyanomethyl)-2-phenylmalonate and FT-0705414.
When was this compound created and last modified?
It was created on October 25, 2006, and last modified on December 30, 2023.
What is the IUPAC name for this compound?
The IUPAC name is diethyl 2-(cyanomethyl)-2-phenylpropanedioate.
What is the InChI key for this compound?
The InChI key is YPQUPBBEDDHCNC-UHFFFAOYSA-N.
How many hydrogen bond donor counts does this compound have?
It has 0 hydrogen bond donor counts.
What is the topological polar surface area of this compound?
The topological polar surface area is 76.4 Å2.
How many rotatable bond counts does this compound have?
It has 8 rotatable bond counts.
Is the compound canonicalized?
Yes, the compound is canonicalized.
What is the molecular weight of 2-(Cyanomethyl)-2-phenylpropanedioic acid 1,3-diethyl ester?
The molecular weight is 275.30 g/mol.
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