2-Bromo-5-methoxybenzoic acid
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Basic information
- CAS
22921-68-2- Standard SMILES
COc1ccc(Br)c(C(=O)O)c1- InChIKey
ODHJOROUCITYNF-UHFFFAOYSA-N- Molecular formula
- C8H7BrO3
- Average molar mass
- 231.04 g/mol
- Monoisotopic mass
- 229.95785618
Names & identifiers
- Preferred name
- 2-Bromo-5-methoxybenzoic acid
- IUPAC
- 2-bromo-5-methoxybenzoic acid
- English name
- 2-BROMO-5-METHOXYBENZOIC ACID
- Molecular formula
- C8H7BrO3
- Molecular weight
- 231.04
Names & synonyms
2-Bromo-5-methoxybenzoic acid22921-68-2EINECS 245-329-2DTXSID80177466RefChem:466881DTXCID9099957245-329-2Benzoic acid, 2-bromo-5-methoxy-MFCD000202142-Bromo-5-methoxybenzoicacid5-Methoxy-2-bromobenzoic acid2-bromo-5-methoxy-benzoic acid
Show more names
RARECHEM AL BE 11112-Bromo-5-methoxybenzoic Acid >2-Bromo-5-methoxybenzoic acid,97%2-BROMO-5-METHOXYBENZOIC ACID 98%2-Bromo-5-methoxybenzoic acid, 98+%2-Bromo-5-methoxybenzoic acid (ACI)4-Bromo-3-carboxyanisole, 6-Bromo-m-anisic acid
SCHEMBL2272382-bromo-5-methoxy benzoic acidSTR034866-Bromo-m-anisic acid2-Bromo-5-methoxybenzoic acid, 98%AKOS000120615EN300-210646-Bromo-m-anisic Acid; 2-Bromo-5-(methyloxy)benzoic acid; 2-Bromo-5-methoxybenzoic acid;
Database identifiers
- CAS
22921-68-2- PubChem CID
- 89906
- DTXSID
DTXSID80177466- EC Number
- 245-329-2
- Nikkaji
- J267.213H
Properties
Computed structural propertiesFilling in
- XLogP
- 3
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 172
Physicochemical properties
- Melting point
- 157 · 157-159 °C (lit.)
- Boiling point
- 337.8 · 337.8±27.0 °C(Predicted)
- Density
- 1.625 · 1.625±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform, DMSO, Methanol
- form
- Solid
- pka
- 2.73 · 2.73±0.10(Predicted)
- color
- White to Off-White
- BRN
- 639763 · 639763
- InChI
- InChI=1S/C8H7BrO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
- InChIKey
- ODHJOROUCITYNF-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC(OC)=CC=C1Br
- CAS DataBase Reference
- 22921 · 22921-68-2(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (55.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 18 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 11-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22617
Hazard Classes and CategoriesAcute Tox. 4 (55.6%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29189900
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses2-Bromo-5-methoxybenzoic Acid, is an intermediate in the synthesis of more complex pharmaceutical and biologically active compounds. It is used in the synthesis of benzylisothioureas as potent divalent metal transporter 1 (DMT1) inhibitors.
Uses2-Bromo-5-methoxybenzoic acid is suitable for use in the syntheses of urolithin derivatives. It may be used in the synthesis of the following:substituted aminobenzacridines8-chloro-2-methoxydibenzo[b,f]thiepin-10(11H)-one and its 3-methoxy derivativeisoindolinone derivatives
General Description2-Bromo-5-methoxybenzoic acid is a benzoic acid derivative. Synthesis of 2-bromo-5-methoxybenzoic acid and its characterization by HNMR has been reported.
Upstream & downstream products
Downstream products
Related reactions
149 records
Compound notes
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