AG00801Q

13423-73-9 | 3,5-Diisopropyl-4-hydroxybenzoic acid

AG00801Q

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CAS Number	13423-73-9
Catalog Number	AG00801Q(AGN-PC-0JKIIG)
Chemical Name	3,5-Diisopropyl-4-hydroxybenzoic acid
IUPAC Name	4-hydroxy-3,5-di(propan-2-yl)benzoic acid
InChI	InChI=1S/C13H18O3/c1-7(2)10-5-9(13(15)16)6-11(8(3)4)12(10)14/h5-8,14H,1-4H3,(H,15,16)
InChI Key	WYAZPCLFZZTVSP-UHFFFAOYSA-N
MDL Number	MFCD00490203
Molecular Formula	C13H18O3
Molecular Weight	222.2802
SMILES	O=C(O)C1=CC(C(C)C)=C(O)C(C(C)C)=C1
UNII	79DU6CB34N
Synonyms	4-Hydroxy-3,5-diisopropylbenzoic Acid, 13423-73-9, 3,5-Diisopropyl-4-hydroxybenzoic acid, Propofol 4-Carboxylic Acid, UNII-79DU6CB34N, BRN 2582789, 4-hydroxy-3,5-di(propan-2-yl)benzoic acid, 79DU6CB34N, BENZOIC ACID, 3,5-DIISOPROPYL-4-HYDROXY-, Benzoic acid, 4-hydroxy-3,5-bis(1-methylethyl)-, 4-Hydroxy-3,5-bis(1-methylethyl)benzoic Acid, Propofol Impurity N, AC1L1A4X, SCHEMBL4319072, US9676786, example 5, CTK4B9051, DTXSID30158604, WYAZPCLFZZTVSP-UHFFFAOYSA-N, BDBM198936, ZINC2019646, BBL028711, STL164076, AKOS005363655, MCULE-5987859399, 4-hydroxy-3,5-diisopropyl benzoic acid, LS-37119, FT-0674082, T7383, CID25972, C13-H18-O3, 4-10-00-00759 (Beilstein Handbook Reference),

Complexity	230
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	222.126g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	222.284g/mol
Monoisotopic Mass	222.126g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	57.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H319-H335
Packing Group
Precautionary statements	P261-P264-P271-P280-P304+P340+P312-P305+P351+P338-P337+P313-P403+P233-P405-P501
UN Code

Certificate of Analysis

Lot Number