CAS
90772-21-7 Purity
96%
90772-21-7 Purity
96%
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2-Chloro-N-[4-(cyanomethyl)phenyl]acetamide
CAS
90772-87-5
Catalog Number
ACM90772875
Category
Other Products
Molecular Weight
208.644260 [g/mol]
Molecular Formula
C10H9ClN2O
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Specification
Synonyms
MolPort-002-468-903, ZINC04206316, CID4962306, EN300-13223, 90772-87-5
IUPAC Name
2-chloro-N-[4-(cyanomethyl)phenyl]acetamide
Canonical SMILES
C1=CC(=CC=C1CC#N)NC(=O)CCl
InChI Key
PZQDQLNOJDDHMM-UHFFFAOYSA-N
Boiling Point
440.9ºC at 760mmHg
Flash Point
220.4ºC
Density
1.303g/cm³
Exact Mass
208.04000
H-Bond Acceptor
2
H-Bond Donor
1
What is the molecular formula of the compound?
The molecular formula is C10H9ClN2O.
What is the molecular weight of the compound?
The molecular weight is 208.64 g/mol.
What is the IUPAC name of the compound?
The IUPAC name is 2-chloro-N-[4-(cyanomethyl)phenyl]acetamide.
What is the InChI of the compound?
The InChI is InChI=1S/C10H9ClN2O/c11-7-10(14)13-9-3-1-8(2-4-9)5-6-12/h1-4H,5,7H2,(H,13,14).
What is the InChIKey of the compound?
The InChIKey is PZQDQLNOJDDHMM-UHFFFAOYSA-N.
What is the canonical SMILES of the compound?
The canonical SMILES is C1=CC(=CC=C1CC#N)NC(=O)CCl.
What is the CAS number of the compound?
The CAS number is 90772-87-5.
What is the XLogP3 value of the compound?
The XLogP3 value is 1.3.
How many hydrogen bond donor counts does the compound have?
The compound has 1 hydrogen bond donor count.
How many rotatable bond counts does the compound have?
The compound has 3 rotatable bond counts.
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