Benzoic acid, 4-(4-methoxybenzoyl)-, methyl ester

HCID 257913

Notes Reactions

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Basic information

CAS: 71616-84-7
Standard SMILES: COC(=O)c1ccc(C(=O)c2ccc(OC)cc2)cc1
InChIKey: XISRQQMWSGOFJV-UHFFFAOYSA-N
Molecular formula: C16H14O4
Average molar mass: 270.28 g/mol
Monoisotopic mass: 270.08920893

Names & identifiers

Preferred name: Benzoic acid, 4-(4-methoxybenzoyl)-, methyl ester
IUPAC: methyl 4-(4-methoxybenzoyl)benzoate
English name: 4-(4-METHOXY-BENZOYL)-BENZOIC ACIDMETHYL ESTER
Molecular formula: C16H14O4
Molecular weight: 270.28

Names & synonyms

71616-84-7Benzoic acid, 4-(4-methoxybenzoyl)-, methyl esterRefChem:1079120methyl 4-(4-methoxybenzoyl)benzoateNSC 86530MFCD077828374-(4-METHOXY-BENZOYL)-BENZOIC ACIDMETHYL ESTERNSC86530;NSC-86530;4-(4-Methoxybenzoyl)benzoic acid methyl ester4-(4-methoxybenzoyl)benzoic acid methyl esterNSC86530NCIOpen2_005038SCHEMBL2273711

Show more names

4-(4-methoxybenzeneformyl)methyl benzoate

DTXSID80292941XISRQQMWSGOFJV-UHFFFAOYSA-Nmethyl4-(4-methoxybenzoyl)benzoateWCA61684NSC-86530AKOS0159651334-methoxycarbonyl-4'-methoxybenzophenoneAC-20617

Database identifiers

CAS: 71616-84-7
PubChem CID: 257913
DTXSID: DTXSID80292941
Nikkaji: J1.983.026H

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 20
Formal charge: 0
Complexity: 336

Physicochemical properties

storage temp.: Sealed in dry,Room Temperature
solubility: soluble in DMSO
form: Solid
color: Light Pink

Chemistry & industry

Applications · 1 item

UsesNSC 86530 is an intermediate in the synthesis of 4-[4-(2-Propyn-1-yloxy)benzoyl]benzoic Acid (P838505), which is a benzophenone residue used for Protein Photolabeling. 4-[4-(2-Propyn-1-yloxy)benzoyl]benzoic Acid can also be used for the synthesis of new Thiodigalactoside-Based chemical probes to label galectin-3.