2,5-Cyclohexadiene-1-carboxylic acid
Basic information
- CAS
4794-04-1- Standard SMILES
O=C(O)C1C=CCC=C1- InChIKey
SITZRXZBFQSDJO-UHFFFAOYSA-N- Molecular formula
- C7H8O2
- Average molar mass
- 124.14 g/mol
- Monoisotopic mass
- 124.05242949
Overview
structure in first source
Names & identifiers
- Preferred name
- 2,5-Cyclohexadiene-1-carboxylic acid
- IUPAC
- cyclohexa-2,5-diene-1-carboxylic acid
- English name
- 1,4-Dihydrobenzoic acid
- Molecular formula
- C7H8O2
- Molecular weight
- 124.14
Names & synonyms
4794-04-1Cyclohexa-2,5-diene-1-carboxylic acid2,5-cyclohexadiene-1-carboxylic acidDTXSID20197360RefChem:908801DTXCID30119851225-349-8Cyclohexa-2,5-dienecarboxylic acid1,4-DIHYDROBENZOIC ACID1,4-DihydrobenzoicacidEINECS 225-349-81,4-Dihydro-benzoesaure
Show more names
1,4-Cyclohexadiene-3-carboxylic acid
SCHEMBL1044537SCHEMBL1759391Cyclohexa-2,5-dienecarboxylicacid2,5-cyclohexadiene carboxylic acidAKOS006380873NS00046587
Database identifiers
- CAS
4794-04-1- PubChem CID
- 78522
- DTXSID
DTXSID20197360- EC Number
- 225-349-8
- Nikkaji
- J80.904G
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 156
Physicochemical properties
- Melting point
- 10 · 10-15 °C
- Boiling point
- 91 °C · 91 °C(Press: 0.7 Torr)
- Density
- 1.179 · 1.179±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 3.86 · 3.86±0.20(Predicted)
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, 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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
5 records
Compound notes
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