4,4'-(Ethyne-1,2-diyl)dibenzoic acid
Basic information
- CAS
16819-43-5- Standard SMILES
O=C(O)c1ccc(C#Cc2ccc(C(=O)O)cc2)cc1- InChIKey
ARBAMECCCQZCSR-UHFFFAOYSA-N- Molecular formula
- C16H10O4
- Average molar mass
- 266.25 g/mol
- Monoisotopic mass
- 266.0579088
Names & identifiers
- Preferred name
- 4,4'-(Ethyne-1,2-diyl)dibenzoic acid
- IUPAC
- 4-[2-(4-carboxyphenyl)ethynyl]benzoic acid
- English name
- 4,4'-(ethyne-1,2-diyl)dibenzoic acid
- Molecular formula
- C16H10O4
- Molecular weight
- 266.25
Names & synonyms
16819-43-54,4'-(ETHYNE-1,2-DIYL)DIBENZOIC ACIDDTXSID90348701RefChem:1069252DTXCID802997734,4'-(1,2-Ethynediyl)dibenzoic Acid4-[2-(4-carboxyphenyl)ethynyl]benzoic acidbenzoic acid, 4,4'-(1,2-ethynediyl)bis-MFCD187113824,4'-ethyne-1,2-diyldibenzoic acid4,4'-(ethyne-1,2-diyl)dibenzoicacid4,4'-(1,2-Ethynediyl)dibenzoicAcid
Show more names
DK7504DK7267,4'-(Ethyne-1,2-diyl)dibenzoic acid4,4'-(1,2-Ethynediyl)bis[benzoic acid]4,4'-(1,2-acetylenediyl)dibenzoic acid4,4'-(1,2-ethylynediyl)dibenzenemacetic acid
SCHEMBL69572tolan-4,4'-dicarboxylic acidorb3214909AKOS016013230CS-W003905AS-30003DA-43557SY027951
Database identifiers
- CAS
16819-43-5- PubChem CID
- 640165
- DTXSID
DTXSID90348701- Nikkaji
- J802.823K
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 388
Physicochemical properties
- Melting point
- 163 °C · > 163°C
- Boiling point
- 510.7 · 510.7±35.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Sparingly, Heated)
- form
- Solid
- pka
- 3 · 3+-.0.10(Predicted)
- color
- Pale Beige
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
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Compound notes
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