CAS
952182-27-3 Purity
96%
952182-27-3 Purity
96%
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Methyl 1-(2-chloroethyl)-1H-pyrrole-3-carboxylate
CAS
952182-31-9
Catalog Number
ACM952182319
Category
Other Products
Molecular Weight
187.623500 [g/mol]
Molecular Formula
C8H10ClNO2
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Specification
Synonyms
AKOS006329419, METHYL 1-(2-CHLOROETHYL)-1H-PYRROLE-3-CARBOXYLATE, 952182-31-9
IUPAC Name
methyl 1-(2-chloroethyl)pyrrole-3-carboxylate
Canonical SMILES
COC(=O)C1=CN(C=C1)CCCl
InChI Key
YYRVQKUBYXEILS-UHFFFAOYSA-N
Boiling Point
268.717ºC at 760 mmHg
Flash Point
116.316ºC
Density
1.204g/cm³
Exact Mass
187.04000
H-Bond Acceptor
2
H-Bond Donor
0
What is the molecular formula of Methyl 1-(2-chloroethyl)-1H-pyrrole-3-carboxylate?
The molecular formula is C8H10ClNO2.
What is the molecular weight of Methyl 1-(2-chloroethyl)-1H-pyrrole-3-carboxylate?
The molecular weight is 187.62 g/mol.
What is the IUPAC name of Methyl 1-(2-chloroethyl)-1H-pyrrole-3-carboxylate?
The IUPAC name is methyl 1-(2-chloroethyl)pyrrole-3-carboxylate.
What is the InChI of Methyl 1-(2-chloroethyl)-1H-pyrrole-3-carboxylate?
The InChI is InChI=1S/C8H10ClNO2/c1-12-8(11)7-2-4-10(6-7)5-3-9/h2,4,6H,3,5H2,1H3.
What is the InChIKey of Methyl 1-(2-chloroethyl)-1H-pyrrole-3-carboxylate?
The InChIKey is YYRVQKUBYXEILS-UHFFFAOYSA-N.
What is the canonical SMILES of Methyl 1-(2-chloroethyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES is COC(=O)C1=CN(C=C1)CCCl.
How many hydrogen bond donor counts does Methyl 1-(2-chloroethyl)-1H-pyrrole-3-carboxylate have?
Methyl 1-(2-chloroethyl)-1H-pyrrole-3-carboxylate has 0 hydrogen bond donor counts.
What is the topological polar surface area of Methyl 1-(2-chloroethyl)-1H-pyrrole-3-carboxylate?
The topological polar surface area is 31.2 Ų.
Does Methyl 1-(2-chloroethyl)-1H-pyrrole-3-carboxylate have any defined atom stereocenter count?
No, it does not have any defined atom stereocenter count.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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