Basic information
- Standard SMILES
COc1cccc(OC)c1C(=O)O- InChIKey
MBIZFBDREVRUHY-UHFFFAOYSA-N- Molecular formula
- C9H10O4
- Average molar mass
- 182.17 g/mol
- Monoisotopic mass
- 182.0579088
Overview
2,6-Dimethoxybenzoic acid is a member of benzenes and a carbonyl compound.
Names & identifiers
- Preferred name
- 2,6-Dimethoxybenzoic Acid
- IUPAC
- 2,6-dimethoxybenzoic acid
- English name
- 2,6-Dimethoxybenzoic acid
- Molecular formula
- C9H10O4
- Molecular weight
- 182.17
Names & synonyms
2,6-DIMETHOXYBENZOIC ACID1466-76-8Benzoic acid, 2,6-dimethoxy-DTXSID4046999G6B3P1LO43NSC-28591DTXCID2026999RefChem:445626215-985-42,6-dimethoxy-benzoic acidMFCD000024372,6-Dimethoxybenzoicacid
Show more names
AKOS BBS-00003742RARECHEM AL BO 1076Novobiocin Impurity 42,6-dimethoxy-benzoicaci2,6-DimethoxybenzoicAcid>2,6-Dimethoxybenzoic acid,99%γ-Resorcylic acid diMethyl ether
NSC 28591CHEMBL488609benzoicacid,2,6-dimethoxy-EINECS 215-985-4UNII-G6B3P1LO43NSC285912,6-dimethoxybenzoicBenzoic acid,6-dimethoxy-
Database identifiers
- CAS
1466-76-8- PubChem CID
- 15109
- DTXSID
DTXSID4046999- ChEMBL
CHEMBL488609- ChEBI
CHEBI:89493- UNII
- G6B3P1LO43
- EC Number
- 215-985-4
- Nikkaji
- J136.394H
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 168
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Benzoic Acid Derivatives
SpringerMaterials PropertiesBoiling point
LogP
0.66
0.95
Melting Point186 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 185 · 185-187 °C (lit.)
- Boiling point
- 275.56 °C · 275.56°C (rough estimate)
- Density
- 1.2481 · 1.2481 (rough estimate)
- refractive index
- 1.45 · 1.4500 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 14.7 g/l · 14.7g/l soluble
- form
- Crystalline Powder
- pka
- 1 · pK1:3.44 (25°C)
- color
- White to off-white
- Water Solubility
- 0.35 g/100 · 0.35 g/100 mL (25 ºC)
- BRN
- 2212190 · 2212190
- InChI
- 1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
- InChIKey
- MBIZFBDREVRUHY-UHFFFAOYSA-N
- SMILES
- COc1cccc(OC)c1C(O)=O
- LogP
- 0.66 · 0.660
- CAS DataBase Reference
- 1466 · 1466-76-8(CAS DataBase Reference)
- FDA UNII
- 6 B3P1LO43 · G6B3P1LO43
- NIST Chemistry Reference
- 2 · Benzoic acid, 2,6-dimethoxy-(1466-76-8)
- EPA Substance Registry System
- 2 · Benzoic acid, 2,6-dimethoxy- (1466-76-8)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi,Xn
- Risk Statements
- 36 · 36/37/38-22
- Safety Statements
- 26 · 26-36-37/39
- WGK Germany
- 3 · 3
- RTECS
- 8598725 · DG8598725
- TSCA
- TSCA listed
- HS Code
- 29189010 · 29189010
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- REACH Registrations
- Inactive
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (94.2%): Harmful if swallowed [Warning Acute toxicity, oral]
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 (click each P-code to see the statement)
Aggregated GHS information provided per 104 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Status: No longer Valid Update: 12-05-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/18799
Benzoic acid, 2,6-dimethoxy-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (94.2%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DG8598725
- hs_code
- 29189010
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- REACH Registrations
- Inactive
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 2,6-dimethoxy-: ACTIVE
Applications
Uses2,6-Dimethoxybenzoic Acid is used in the synthesis of indoles as well as coumarins related to Novobiocin (N888500), used as potent inhibitors of heat-shock protein 90 in the treatment of breast cancer.
Preparation methods
Preparation2,6-Dimethoxybenzoic acid is the key intermediate in the preparation of gamma-resorcylic acid which has been described as having activity against rheumatic fever.The Preparation of 2,6-Dimethoxybenzoic AcidCite this: J. Org. Chem. 1956, 21, 3, 368–369Publication Date:March 1, 1956https://doi.org/10.1021/jo01109a604
Upstream & downstream products
Upstream raw materials
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Additional notes
DefinitionChEBI: 2,6-Dimethoxybenzoic acid is a member of benzenes and a carbonyl compound. It is a polyphenol compound found in foods of plant origin.
Related reactions
41 records
Linked notes
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