5-(4-Bromophenyl)-2-furoic acid
Basic information
- CAS
52938-96-2- Standard SMILES
O=C(O)c1ccc(-c2ccc(Br)cc2)o1- InChIKey
MYPDSPQSFHXXTF-UHFFFAOYSA-N- Molecular formula
- C11H7BrO3
- Average molar mass
- 267.07 g/mol
- Monoisotopic mass
- 265.95786
Names & identifiers
- Preferred name
- 5-(4-Bromophenyl)-2-furoic acid
- IUPAC
- 5-(4-bromophenyl)furan-2-carboxylic acid
- English name
- 5-(4-Bromophenyl)-2-furoic acid 98
- Molecular formula
- C11H7BrO3
- Molecular weight
- 267.08
Names & synonyms
5-(4-Bromophenyl)-2-furoic acid52938-96-2DTXSID10353438RefChem:299813DTXCID103045015-(4-bromophenyl)furan-2-carboxylic acid2-Furancarboxylic acid, 5-(4-bromophenyl)-MFCD00194276SR-01000483286CDS1_003967CBMicro_017471DivK1c_005007
Show more names
5-(4-Bromophenyl)-2-furoic acid 985-(4-bromophenyl)-2-furancarboxylic acid5-(4-Bromopheneyl)-2-furancarboxylic acid5-(3,5-Dimethoxyphenyl)-furan-2-carboxylic acid5-(3,4-Dimethoxyphenyl)-furan-2-carboxylic acid5-(2,4-Dimethoxyphenyl)-furan-2-carboxylic acid5-(Benzo[1,3]dioxol-5-yl)-furan-2-carboxylic acid
5-(p-bromophenyl)pyromucic acidCHEMBL3920098SCHEMBL25275688ALBB-020759BBL023467CCG-13574EBC-14455STK033546
Database identifiers
- CAS
52938-96-2- PubChem CID
- 741099
- DTXSID
DTXSID10353438- ChEMBL
CHEMBL3920098
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 50.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 236
Physicochemical properties
- Melting point
- 205 · 205-209 °C (lit.)
- Boiling point
- 415.1 · 415.1±35.0 °C(Predicted)
- Density
- 1.606 · 1.606±0.06 g/cm3(Predicted)
- pka
- 3 · 3.00±0.10(Predicted)
- form
- solid
- InChI
- 1S/C11H7BrO3/c12-8-3-1-7(2-4-8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)
- InChIKey
- MYPDSPQSFHXXTF-UHFFFAOYSA-N
- SMILES
- OC(=O)c1ccc(o1)-c2ccc(Br)cc2
- 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-P302+P352-P304+P340-P305+P351+P338
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P302+P352-P304+P340-P305+P351+P338
Suppliers
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Related reactions
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Compound notes
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