4-(Benzyloxy)benzoic acid
Basic information
- CAS
1486-51-7- Standard SMILES
O=C(O)c1ccc(OCc2ccccc2)cc1- InChIKey
AQSCHALQLXXKKC-UHFFFAOYSA-N- Molecular formula
- C14H12O3
- Average molar mass
- 228.24 g/mol
- Monoisotopic mass
- 228.07864424
Overview
4-(Benzyloxy)benzoic acid is a member of benzoic acids.
Names & identifiers
- Preferred name
- 4-(Benzyloxy)benzoic acid
- IUPAC
- 4-phenylmethoxybenzoic acid
- English name
- 4-Benzyloxybenzoic acid
- Molecular formula
- C14H12O3
- Molecular weight
- 228.24
Names & synonyms
4-Benzyloxybenzoic acid4-(benzyloxy)benzoic acid1486-51-7Benzoic acid, 4-(phenylmethoxy)-4K45H4G7KPNSC-16633DTXSID00164030BRL-14280RefChem:912246DTXCID8086521216-066-04-phenylmethoxybenzoic acid
Show more names
BRL 14280AKOS BBB/285AKOS BB-8602ASISCHEM A95731VITAS-BB TBB000342ART-CHEM-BB B025595RARECHEM AL BO 0684p-(Benzyloxy)benzoesure4-phenylmethoxybenzoate
4-(phenylmethoxy)benzoic acidMFCD000165274-benzyloxy benzoic acidp-(Benzyloxy)benzoic acid4benzyloxybenzoic acidNSC 16633CHEMBL3134411CCG-43304
Database identifiers
- CAS
1486-51-7- PubChem CID
- 73880
- DTXSID
DTXSID00164030- ChEMBL
CHEMBL3134411- ChEBI
CHEBI:194624- UNII
- 4K45H4G7KP
- EC Number
- 216-066-0
- Nikkaji
- J206.692K
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 238
Physicochemical properties
- Melting point
- 189 · 189-192 °C(lit.)
- Boiling point
- 396.3 · 396.3±17.0 °C(Predicted)
- Density
- 1.222 · 1.222
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- very faint turbidity in Pyridine
- form
- powder to crystal
- pka
- 4.46 · 4.46±0.10(Predicted)
- color
- White to Almost white
- BRN
- 2111640 · 2111640
- InChI
- InChI=1S/C14H12O3/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)
- InChIKey
- AQSCHALQLXXKKC-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1
- CAS DataBase Reference
- 1486 · 1486-51-7(CAS DataBase Reference)
- FDA UNII
- 4 K45H4G7KP · 4K45H4G7KP
- UNSPSC Code
- 12352100 · 12352100
- NACRES
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 (83.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (83.3%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29189900
- risk_code
- 22-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H319
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- Precautionary statements
- P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
Chemistry & industry
Applications
Uses4-Benzyloxybenzoic acid may be used in the preparation of 1,3-phenylene bis(4-benzyloxybenzoate). It may also be used in the preparation of (-)-(2R,3R)-5,7-bis(benzyloxy)-2-[3,4,5-tris(benzyloxy)-phenyl]chroman-3-yl-(4-benzyloxy)benzoate.
General Description4-Benzyloxybenzoic acid is a substituted benzoic acid that can be prepared by the benzylation of 4-hydroxybenzoic acid with benzyl bromide.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: 4-(Benzyloxy)benzoic acid is a member of benzoic acids.
Related reactions
182 records
Compound notes
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