CAS
959-22-8 Purity
96%
959-22-8 Purity
96%
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3-(2-Chloroacetyl)-3H-benzooxazol-2-one
CAS
95923-44-7
Catalog Number
ACM95923447
Category
Other Products
Molecular Weight
211.6
Molecular Formula
C9H6ClNO3
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Specification
Synonyms
3-(2-CHLORO-ACETYL)-3H-BENZOOXAZOL-2-ONE;2(3H)-Benzoxazolone, 3-(chloroacetyl)- (9CI);3-(2-CHLOROETHYL)-1,3-BENZOXAZOL-2(3H)-ONE
IUPAC Name
3-(2-chloroacetyl)-1,3-benzoxazol-2-one
Canonical SMILES
C1=CC=C2C(=C1)N(C(=O)O2)C(=O)CCl
InChI Key
WRFNPIFZSMPCOT-UHFFFAOYSA-N
Boiling Point
328.1ºC at 760mmHg
Flash Point
152.2ºC
Density
1.513g/cm³
Exact Mass
211.00400
Hazard Statements
Xi: Irritant;
H-Bond Acceptor
3
H-Bond Donor
0
What is the molecular formula of the compound?
The molecular formula of the compound is C9H6ClNO3.
What is the molecular weight of the compound?
The molecular weight of the compound is 211.60 g/mol.
What is the IUPAC name of the compound?
The IUPAC name of the compound is 3-(2-chloroacetyl)-1,3-benzoxazol-2-one.
What is the InChIKey of the compound?
The InChIKey of the compound is WRFNPIFZSMPCOT-UHFFFAOYSA-N.
How many hydrogen bond acceptors are present in the compound?
There are 3 hydrogen bond acceptors present in the compound.
What is the exact mass of the compound?
The exact mass of the compound is 211.0036207 g/mol.
What is the topological polar surface area of the compound?
The topological polar surface area of the compound is 46.6 Ų.
How many heavy atoms are present in the compound?
There are 14 heavy atoms present in the compound.
Is the compound canonicalized?
Yes, the compound is canonicalized.
When was the compound created and last modified in PubChem?
The compound was created on 2005-08-09 and last modified on 2023-12-30 in PubChem.
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