4-Benzyloxy-3,5-dimethylbenzoic acid

HCID 2733993

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Basic information

CAS: 97888-80-7
Standard SMILES: Cc1cc(C(=O)O)cc(C)c1OCc1ccccc1
InChIKey: JABUPJCJZZNUFK-UHFFFAOYSA-N
Molecular formula: C16H16O3
Average molar mass: 256.3 g/mol
Monoisotopic mass: 256.10994437

Overview

See also: Benzoic acid, 3,5-dimethyl-4-(phenylmethoxy)- (annotation moved to).

Names & identifiers

Preferred name: 4-Benzyloxy-3,5-dimethylbenzoic acid
IUPAC: 3,5-dimethyl-4-phenylmethoxybenzoic acid
English name: 4-Benzyloxy-3,5-dimethylbenzoic acid
Molecular formula: C16H16O3
Molecular weight: 256.3

Names & synonyms

4-BENZYLOXY-3,5-DIMETHYLBENZOIC ACID97888-80-74-(benzyloxy)-3,5-dimethylbenzoic acidMFCD002725723,5-dimethyl-4-phenylmethoxybenzoic acid4-benzyloxy-3,5-dimethyl-benzoic acid3,5-dimethyl-4-(phenylmethoxy)benzoic acidSCHEMBL262646DTXSID00370073JABUPJCJZZNUFK-UHFFFAOYSA-NSBB067193AKOS009156645

Show more names

RARECHEM AL BE 04744-Benzyloxy-3,5-Dimethylbenzoi3,5-DIMETHYL-4-BENZYLOXYBENZOICACID3,5-dimethyl-4-phenylmethoxybenzoate4-BENZYLOXY-3,5-DIMETHYLBENZOIC ACID 98%4-Benzyloxy-3,5-dimethylbenzoic acid, 98+%Benzoic acid, 3,5-dimethyl-4-(phenylmethoxy)-

FB66908AS-629644-BENZYLOXY-3,5-DIMETHYLBENZOICACIDDB-057692CS-0196004ST50405819E89443F633159

Database identifiers

CAS: 97888-80-7
PubChem CID: 2733993
DTXSID: DTXSID00370073

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 19
Formal charge: 0
Complexity: 284

Physicochemical properties

Melting point: 159 · 159-162°C
Boiling point: 359.54 °C · 359.54°C (rough estimate)
Density: 1.132 · 1.1320 (rough estimate)
refractive index: 1.559 · 1.5590 (estimate)
storage temp.: 2 · 2-8°C
pka: 4.6 · 4.60±0.10(Predicted)
BRN: 5045861 · 5045861
CAS DataBase Reference: 97888 · 97888-80-7(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 26 · 26-36/37/39