Isatoic Anhydride

CAT: 0572-TRC-I777600-5GSize: 5 gDry Ice: NoHazardous: No

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CAT#:0572-TRC-I777600-5GSize:5 g

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CAS Number

118-48-9

Synonyms

2H-3,1-Benzoxazine-2,4(1H)-dione; 1,2-Dihydro-3,1-benzoxazine-2,4-dione; 1H-Benz[d][1,3]oxazine-2,4-dione; 2,4-Dioxo-1,2-dihydro-4H-3,1-benzoxazine; 3,1-Benzoxazine-2,4(1H)-dione; 2-(Carboxyamino)benzoic Acid Cyclic Anhydride; Isatoic Acid Anhydride; NSC 104662; NSC 29555;

Hazard Statement

Causes serious eye irritation

Purity

>95% (HPLC)

Smiles

O=C1Nc2ccccc2C(=O)O1

Molecular Formula

C8H5NO3

Molecular Weight

163.13

Shipping Conditions

Room Temperature

Storage Conditions

+4°C

Chemical Information

Isatoic Anhydride

structure given in first source

CAS Number	118-48-9
PubChem CID	8359
IUPAC Name	1H-3,1-benzoxazine-2,4-dione
Molecular Formula	C8H5NO3
Molecular Weight	163.13
XLogP	1
Topological Polar Surface Area	55.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	12
Formal Charge	0
Complexity	226

SMILES

C1=CC=C2C(=C1)C(=O)OC(=O)N2

InChI

InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)9-8(11)12-7/h1-4H,(H,9,11)

InChIKey

TXJUTRJFNRYTHH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 118-48-9

CID: 8359

Formula: C8H5NO3

MW: 163.13

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	163.13
XLogP3	1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	163.026943022
Monoisotopic Mass	163.026943022
Topological Polar Surface Area	55.4 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	226
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
MBS6033190-01	Isatoic Anhydride
I04640	Isatoic anhydride 97%
abx183734-01	5-Hydroxy isatoic anhydride
OR400013	4- (Methylsulphonyl) isatoic anhydride
PC500016	3- (Trifluoromethoxy) isatoic anhydride
PC500011	5- (Trifluoromethoxy) isatoic anhydride
XDA92801-01	4- (Trifluoromethyl) isatoic anhydride
sc-267348	4-Carboxylic-isatoic anhydride
PC500012-01	5- (Trifluoromethyl) isatoic anhydride
sc-267647	4-Methyl-isatoic anhydride

Isatoic Anhydride

Chemical Information

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