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4707-46-4

4707-46-4 structural image
Product Name: 2,4-DIHYDROXY-3,6-DIMETHYLBENZOIC ACID
Formula: C9H10O4
Synonyms: 2,4-Dihydroxy-3,6-dimethylbenzoic acid;3,6-Dimethyl-ß-resorcylic acid
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CHEMICAL AND PHYSICAL PROPERTIES

Collision Cross Section 127.5 Ų [M+H-H2O]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]

SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H302:Acute toxicity,oral
H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes P261:Avoid breathing dust/fume/gas/mist/vapours/spray.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

COMPUTED DESCRIPTORS

Molecular Weight 182.17 g/mol
XLogP3 2
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 4
Rotatable Bond Count 1
Exact Mass 182.05790880 g/mol
Monoisotopic Mass 182.05790880 g/mol
Topological Polar Surface Area 77.8 Ų
Heavy Atom Count 13
Formal Charge 0
Complexity 204
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

3-methylorsellinic acid is a dihydroxybenzoic acid that is o-orsellinic acid in which the hydrogen at position 3 is substituted by a methyl group. It has a role as a fungal metabolite, an antibacterial agent and an Aspergillus metabolite. It is a dihydroxybenzoic acid and a member of resorcinols. It is functionally related to an o-orsellinic acid. It is a conjugate acid of a 3-methylorsellinate.