AG00176Y

1224157-88-3 | Benzoic acid, 3-formyl-4-hydroxy-, 1,1-dimethylethyl ester

AG00176Y

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CAS Number	1224157-88-3
Catalog Number	AG00176Y(AGN-PC-0WANCM)
Chemical Name	Benzoic acid, 3-formyl-4-hydroxy-, 1,1-dimethylethyl ester
IUPAC Name	tert-butyl 3-formyl-4-hydroxybenzoate
InChI	InChI=1S/C12H14O4/c1-12(2,3)16-11(15)8-4-5-10(14)9(6-8)7-13/h4-7,14H,1-3H3
InChI Key	LBSSNJFKFJEHIA-UHFFFAOYSA-N
MDL Number	MFCD22370351
Molecular Formula	C12H14O4
Molecular Weight	222.2372
SMILES	O=C(OC(C)(C)C)C1=CC=C(O)C(C=O)=C1
Synonyms	tert-Butyl 3-formyl-4-hydroxybenzoate, 1224157-88-3, AK-82986, MFCD22370351, ZINC95626832, AKOS022183785, DS-17090, AJ-132868, CS-0042013, Benzoic acid, 3-formyl-4-hydroxy-, 1,1-dimethylethyl ester, ACN-052931, 2-Methyl-2-propanyl 3-formyl-4-hydroxybenzoate,

Complexity	267
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	222.089g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	222.24g/mol
Monoisotopic Mass	222.089g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	63.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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