AG001IAY

143726-85-6 | Benzoic acid, 4-(hydroxymethyl)-, 1,1-dimethylethyl ester

AG001IAY

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CAS Number	143726-85-6
Catalog Number	AG001IAY(AGN-PC-002GCX)
Chemical Name	Benzoic acid, 4-(hydroxymethyl)-, 1,1-dimethylethyl ester
IUPAC Name	tert-butyl 4-(hydroxymethyl)benzoate
InChI	InChI=1S/C12H16O3/c1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10/h4-7,13H,8H2,1-3H3
InChI Key	MGMZECMXYCZYSQ-UHFFFAOYSA-N
MDL Number	MFCD04973449
Molecular Formula	C12H16O3
Molecular Weight	208.2536
SMILES	O=C(OC(C)(C)C)C1=CC=C(CO)C=C1
Synonyms	tert-Butyl 4-(hydroxymethyl)benzoate, 143726-85-6, Benzoic acid, 4-(hydroxymethyl)-, 1,1-dimethylethyl ester, 4-HYDROXYMETHYL-BENZOIC ACID TERT-BUTYL ESTER, SCHEMBL1019092, t-Butyl 4-hydroxymethylbenzoate, MGMZECMXYCZYSQ-UHFFFAOYSA-N, ZINC2540668, MFCD04973449, AKOS016013027, CS-W007293, DS-5284, NE48527, AJ-39125, AK126702, 4-hydroxymethyl-benzoic acid t-butyl ester, 4-Hydroxymethyl benzoic acid tert-butyl ester, Z2293610881, tert-Butyl4-(hydroxymethyl)benzoate,

Complexity	209
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	208.11g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	208.257g/mol
Monoisotopic Mass	208.11g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	46.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.2

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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