2-Hydroxy-4,5-dimethylbenzoic Acid - CAS 58138-52-6

Catalog:	BB056220
Product Name:	2-Hydroxy-4,5-dimethylbenzoic Acid
CAS:	58138-52-6
Synonyms:	4,5-Dimethyl-2-hydroxybenzoic Acid; 4,5-Dimethylsalicylic Acid; NSC 94398

Technical Data

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Computed Properties

IUPAC Name:	2-hydroxy-4,5-dimethylbenzoic acid
Description:	2-Hydroxy-4,5-dimethylbenzoic Acid is a key intermediate used in the preparation of 4,5-Dimethylaspirin with antipyretic and analgesic activities like aspirin.
Molecular Weight:	166.17
Molecular Formula:	C9H10O3
Canonical SMILES:	CC1=CC(=C(C=C1C)O)C(=O)O
InChI:	InChI=1S/C9H10O3/c1-5-3-7(9(11)12)8(10)4-6(5)2/h3-4,10H,1-2H3,(H,11,12)
InChI Key:	VFIVMIIQIYPVCM-UHFFFAOYSA-N
References:	Birkofer, Leonhard. Z. physiol. Chem., 261, 87 (1939).

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	179
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:	1
Topological Polar Surface Area:	57.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.4