3-Methyl-5-hydroxymethylbenzoic Acid - CAS 63440-59-5

Catalog:	BB076265
Product Name:	3-Methyl-5-hydroxymethylbenzoic Acid
CAS:	63440-59-5
Synonyms:	3-(Hydroxymethyl)-5-methylbenzoic Acid

Technical Data

IUPAC Name:	3-(hydroxymethyl)-5-methylbenzoic acid
Description:	3-Methyl-5-hydroxymethylbenzoic Acid is an intermediate in the synthesis of RH 9886 (R315770), a pesticide derivative of Tebufenozide (T013200) is a synthetic nonsteroidal ecdysone agonist used in pesticide formulations (1) that causes premature molting; novel insect growth regulator (2,3,4) specific to lepidopteran species. Drinking water Contaminant Candidate List 3 (CCL3) as per United States Environmental Protection Agency (EPA). Environmental contaminants; Food contaminants.
Molecular Weight:	166.18
Molecular Formula:	C9H10O3
Canonical SMILES:	CC1=CC(=CC(=C1)C(=O)O)CO
InChI:	InChI=1S/C9H10O3/c1-6-2-7(5-10)4-8(3-6)9(11)12/h2-4,10H,5H2,1H3,(H,11,12)
InChI Key:	BIOXYUWVLDTYMT-UHFFFAOYSA-N
References:	Jordan T, et al. Anal Bioanal Chem. 2009 Aug;394(8):2257-66.

Complexity:	167
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	166.062994177
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	166.062994177
Rotatable Bond Count:	2
Topological Polar Surface Area:	57.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.9