Basic information
- CAS
2134-90-9- Standard SMILES
COc1cc(C(=O)O)cc(-c2cc(C(=O)O)cc(OC)c2O)c1O- InChIKey
QGCWGSXMGCSFDM-UHFFFAOYSA-N- Molecular formula
- C16H14O8
- Average molar mass
- 334.28 g/mol
- Monoisotopic mass
- 334.0688674
Overview
5,5'-Dehydrodivanillate is a carboxybiphenyl and a member of biphenyls. It is a conjugate acid of a 5,5'-dehydrodivanillate(2-).
Names & identifiers
- Preferred name
- 6,6'-Dihydroxy-5,5'-dimethoxybiphenyl-3,3'-dicarboxylic acid
- IUPAC
- 3-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzoic acid
- English name
- 3-(5-carboxy-2-hydroxy-3-methoxy-phenyl)-4-hydroxy-5-methoxy-benzoic a cid
- Molecular formula
- C16H14O8
- Molecular weight
- 334.28
Names & synonyms
6,6'-dihydroxy-5,5'-dimethoxybiphenyl-3,3'-dicarboxylic acidRefChem:538460959-351-12134-90-95,5'-dehydrodivanillate6,6'-Dihydroxy-5,5'-dimethoxy-[1,1'-biphenyl]-3,3'-dicarboxylic acidMFCD062032963-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzoic acid(1,1'-Biphenyl)-3,3'-dicarboxylic acid, 6,6'-dihydroxy-5,5'-dimethoxy-[1,1'-Biphenyl]-3,3'-dicarboxylic acid, 6,6'-dihydroxy-5,5'-dimethoxy-DEHYDRODIVANILLIC ACID6,6'-Dihydroxy-5,5'-dimethoxy-(1,1'-biphenyl)-3,3'-dicarboxylic acid
Show more names
3-(5-carboxy-2-hydroxy-3-methoxy-phenyl)-4-hydroxy-5-methoxy-benzoic a cid
5,5'-Bivanillic acidorb3215070SCHEMBL17655678SCHEMBL29393519CHEBI:81693DTXSID00175606ALBB-025838C16H14O8
Database identifiers
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 134 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 425
Physicochemical properties
- Melting point
- 293 · 293-295°
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- solubility
- DMSO (Slightly)
- form
- Solid
- color
- Beige
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501
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
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501
Chemistry & industry
Suppliers4 total
吉林中科研伸科技有限公司18143011203 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
Jilin Chinese Academy of Sciences-yanshen Technology18143011203 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Additional notes
DefinitionChEBI: 5,5'-Dehydrodivanillate is a member of biphenyls and a carboxybiphenyl. It is a conjugate acid of a 5,5'-dehydrodivanillate(2-).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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