Basic information
- CAS
2150-44-9- Standard SMILES
COC(=O)c1cc(O)cc(O)c1- InChIKey
RNVFYQUEEMZKLR-UHFFFAOYSA-N- Molecular formula
- C8H8O4
- Average molar mass
- 168.15 g/mol
- Monoisotopic mass
- 168.04225874
Overview
Methyl 3,5-dihydroxybenzoate has been reported in Viburnum cylindricum with data available.
Names & identifiers
- Preferred name
- Methyl 3,5-Dihydroxybenzoate
- IUPAC
- methyl 3,5-dihydroxybenzoate
- English name
- Methyl 3,5-dihydroxybenzoate
- Molecular formula
- C8H8O4
- Molecular weight
- 168.15
Names & synonyms
Methyl 3,5-dihydroxybenzoate3,5-Dihydroxybenzoic acid methyl esterBenzoic acid, 3,5-dihydroxy-, methyl esterMethyl 3,5-hydroxybenzoate41U1BRD8AXNSC-61082UNII-41U1BRD8AXDTXSID6062208EINECS 218-426-23,5-dihydroxy-benzoic acid methyl ester5-Dihydroxybenzoate5-Dihydroxybenzoic acid
Show more names
AKOS 227-38Myvaplex 600RARECHEM AL BF 0252METHYL-A-RESORCYLATE3,5-dihydroxybenzoateMethyl 3,5-dihydroxybenMethyl alpha-resorcylateα-Resorcylic acid methyl3,5-Dihydroxy Methyl Benzoate
RefChem:157406DTXCID4036487methyl 3,5-dihydroxybenzoic acidMethyl 3RNVFYQUEEMZKLR-UHFFFAOYSA-N2150-44-9MFCD00002289methyl3,5-dihydroxybenzoate
Database identifiers
- CAS
2150-44-9- PubChem CID
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 158
Physicochemical properties
- Melting point
- 167 · 167-170 °C (lit.)
- Boiling point
- 257.07 °C · 257.07°C (rough estimate)
- Density
- 1.3037 · 1.3037 (rough estimate)
- refractive index
- 1.509 · 1.5090 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Acetone (Slightly), Methanol (Slightly)
- form
- Fine Crystalline Powder
- pka
- 8.63 · 8.63±0.10(Predicted)
- color
- Slightly yellow to beige
- Water Solubility
- Slightly soluble in water.
- BRN
- 2091651 · 2091651
- InChI
- InChI=1S/C8H8O4/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4,9-10H,1H3
- InChIKey
- RNVFYQUEEMZKLR-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)C1=CC(O)=CC(O)=C1
- CAS DataBase Reference
- 2150 · 2150-44-9(CAS DataBase Reference)
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzoic acid, 3,5-dihydroxy-, methyl ester
Benzoic acid, 3,5-dihydroxy-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29182900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-37/39-24/25
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 3,5-dihydroxy-, methyl ester: ACTIVE
Applications
UsesThe methyl ester of 3,5-Dihydroxybenzoic Acid (D451700) with potential antifeedant activity for pine weevil, Hylobius abietis.
UsesMethyl 3,5-dihydroxybenzoate was used in the synthesis of cored dendrimers. It was also used in the preparation of bis(5-carbomethoxy-1,3-phenylene)-32-crown-10, a semi-rigid 32-membered ring diester crown ether.
General DescriptionRibonucleotide reductase inhibiton and antiumor activity of methyl 3,5-dihydroxybenzoate has been studied.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
120 records
Compound notes
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