3-Benzyloxy-4-methoxybenzaldehyde

HCID 80671CAS 6346-05-0

Substructure search Find similar structures

Basic information

Standard SMILES: COc1ccc(C=O)cc1OCc1ccccc1
InChIKey: VQVQZFHUXRSRBZ-UHFFFAOYSA-N
Molecular formula: C15H14O3
Average molar mass: 242.27 g/mol
Monoisotopic mass: 242.09429431

Names & identifiers

Preferred name: 3-Benzyloxy-4-methoxybenzaldehyde
IUPAC: 4-methoxy-3-phenylmethoxybenzaldehyde
English name: 3-Benzyloxy-4-methoxybenzaldehyde
Molecular formula: C15H14O3
Molecular weight: 242.27

Names & synonyms

3-Benzyloxy-4-methoxybenzaldehyde6346-05-03-(Benzyloxy)-4-methoxybenzaldehydeNSC 43750NSC 196547EINECS 228-752-7DTXSID10212879RefChem:498054DTXCID90135370228-752-7O-Benzylisovanillin4-methoxy-3-phenylmethoxybenzaldehyde

Show more names

AKOS 236-92AKOS BBS-00003177BENZYL ISO-VANILLIN3-Benzyloxy-4-methoxIsovanillin benzyl ether3-Benzyloxy-p-anisaldehyde

MFCD00003386Benzaldehyde, 4-methoxy-3-(phenylmethoxy)-Benzylisovanillin4-methoxy-3-(phenylmethoxy)benzaldehyde3-benzyloxy-4-methoxy-benzaldehydeCBMicro_0059573-benzyloxy-4methoxybenzaldehyde4-methoxy-3-benzyloxybenzaldehyde

Database identifiers

CAS: 6346-05-0
PubChem CID: 80671
DTXSID: DTXSID10212879
UNII: 6RT2M9C3XZ
EC Number: 228-752-7
Nikkaji: J71.680D

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 18
Formal charge: 0
Complexity: 248

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 61 · 61-64 °C (lit.)
Boiling point: 120 °C · 120 °C / 5mmHg
Density: 1.1515 · 1.1515 (rough estimate)
refractive index: 1.557 · 1.5570 (estimate)
storage temp.: 2 · Inert atmosphere,2-8°C
solubility: Dichloromethane, Ethyl Acetate, Methanol
form: Solid
color: Pale Yellow
Sensitive: Air Sensitive
BRN: 794627 · 794627
InChI: InChI=1S/C15H14O3/c1-17-14-8-7-13(10-16)9-15(14)18-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKey: VQVQZFHUXRSRBZ-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(OC)C(OCC2=CC=CC=C2)=C1
CAS DataBase Reference: 6346 · 6346-05-0(CAS DataBase Reference)
FDA UNII: 6 RT2M9C3XZ · 6RT2M9C3XZ
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P271-P280
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29124990 · 29124990
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, 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 CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29124990
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P271-P280

Chemistry & industry

Applications

Uses3-Benzyloxy-4-methoxybenzaldehyde was used in the synthesis of (+)-9-benzyloxy-α-dihydrotetrabenazine. It was also used in total synthesis of (-)-galipeine.