4-(4-Propylphenyl)benzoic Acid
Basic information
- CAS
88038-94-2- Standard SMILES
CCCc1ccc(-c2ccc(C(=O)O)cc2)cc1- InChIKey
HCPBURTZSXRGBN-UHFFFAOYSA-N- Molecular formula
- C16H16O2
- Average molar mass
- 240.3 g/mol
- Monoisotopic mass
- 240.11502975
Names & identifiers
- Preferred name
- 4-(4-Propylphenyl)benzoic Acid
- IUPAC
- 4-(4-propylphenyl)benzoic acid
- English name
- 4-(4-N-PROPYLPHENYL)BENZOIC ACID
- Molecular formula
- C16H16O2
- Molecular weight
- 240.3
Names & synonyms
88038-94-24-(4-Propylphenyl)benzoic AcidDTXSID003351024-(4-propylphenyl]benzoic acidRefChem:514500DTXCID10286191679-823-84-(4-n-Propylphenyl)benzoic acid4'-Propyl-[1,1'-Biphenyl]-4-carboxylic acid4'-Propylbiphenyl-4-carboxylic Acid4-Propylbiphenyl-4'-carboxylic acidMFCD00017335
Show more names
SKL007RARECHEM AL BO 08884-(4-propylcyclohexyl)benzoate4-(p-Propylphenyl)benzoic acid4-(4-PROPYLPHENYL)-BENZOIC ACID
4-n-Propylbiphenyl-4'-carboxylic acid4-(p-n-Propylphenyl)benzoic acid4-Propyl-[1,1-Biphenyl]-4-carboxylic acid4'-Propyl[1,1'-biphenyl]-4-carboxylic acid4'-Propyl-[1,1'-Biphenyl]-4-carboxylicacid4-Propyl-4'-biphenylcarboxylic acid4'-n-propylbiphenyl-4-carboxylic acid[1,1'-Biphenyl]-4-carboxylic acid, 4'-propyl-
Database identifiers
- CAS
88038-94-2- PubChem CID
- 522891
- DTXSID
DTXSID00335102- ChEMBL
CHEMBL197499- EC Number
- 679-823-8
- Nikkaji
- J208.914I
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 258
Physicochemical properties
- Melting point
- 222 · 222-226 °C
- Boiling point
- 343.02 °C · 343.02°C (rough estimate)
- Density
- 1.0752 · 1.0752 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 4.22 · 4.22±0.10(Predicted)
- color
- White to Orange to Green
- BRN
- 6314193 · 6314193
- Stability
- Stable. Incompatible with bases, oxidizing agents. Combustible.
- InChI
- InChI=1S/C16H16O2/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)16(17)18/h4-11H,2-3H2,1H3,(H,17,18)
- InChIKey
- HCPBURTZSXRGBN-UHFFFAOYSA-N
- SMILES
- C1(C2=CC=C(CCC)C=C2)=CC=C(C(O)=O)C=C1
- CAS DataBase Reference
- 88038 · 88038-94-2(CAS DataBase Reference)
- NIST Chemistry Reference
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]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (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 CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2916.39.7900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24/25-22
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Related reactions
3 records
Compound notes
Loading…