CAS
921025 Purity
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921025 Purity
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2-Chloroethyl-(3-methoxy-3-oxopropyl)-(phenylmethyl)azanium chloride
CAS
92105-56-1
Catalog Number
ACM92105561
Category
Other Products
Molecular Weight
292.201 g/mol
Molecular Formula
C13H19Cl2NO2
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Specification
Synonyms
CID56335, LS-15833, N-Benzyl-N-(2-chloroethyl)-beta-alanine methyl ester hydrochloride, beta-ALANINE, N-BENZYL-N-(2-CHLOROETHYL)-, METHYL ESTER, HYDROCHLORIDE, 92105-56-1
IUPAC Name
benzyl-(2-chloroethyl)-(3-methoxy-3-oxopropyl)azanium chloride
SMILES
COC(=O)CC[NH+](CCCl)CC1=CC=CC=C1.[Cl-]
InChI Key
VFERURGQBKVBDV-UHFFFAOYSA-N
Boiling Point
309.4ºC at 760mmHg
Flash Point
140.9ºC
Exact Mass
291.07900
H-Bond Acceptor
3
H-Bond Donor
1
What is the molecular formula of the compound?
The molecular formula of the compound is C13H19Cl2NO2.
What are the synonyms for the compound?
The synonyms for the compound are N-Benzyl-N-(2-chloroethyl)-beta-alanine methyl ester hydrochloride and 92105-56-1 beta-ALANINE, N-BENZYL-N-(2-CHLOROETHYL)-, METHYL ESTER, HYDROCHLORIDE.
What is the molecular weight of the compound?
The molecular weight of the compound is 292.20 g/mol.
What is the IUPAC name of the compound?
The IUPAC name of the compound is benzyl-(2-chloroethyl)-(3-methoxy-3-oxopropyl)azanium;chloride.
What is the InChI of the compound?
The InChI of the compound is InChI=1S/C13H18ClNO2.ClH/c1-17-13(16)7-9-15(10-8-14)11-12-5-3-2-4-6-12;/h2-6H,7-11H2,1H3;1H.
What is the InChIKey of the compound?
The InChIKey of the compound is VFERURGQBKVBDV-UHFFFAOYSA-N.
What is the canonical SMILES of the compound?
The canonical SMILES of the compound is COC(=O)CC[NH+](CCCl)CC1=CC=CC=C1.[Cl-].
What is the CAS number of the compound?
The CAS number of the compound is 92105-56-1.
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 8 rotatable bond counts.
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