CAS 40663-68-1 4-(Allyloxy)benzaldehyde (HCID 95942)

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Basic information

CAS: 40663-68-1
Standard SMILES: C=CCOc1ccc(C=O)cc1
InChIKey: TYNJQOJWNMZQFZ-UHFFFAOYSA-N
Molecular formula: C10H10O2
Average molar mass: 162.18 g/mol
Monoisotopic mass: 162.06807956

Names & identifiers

Preferred name: 4-(Allyloxy)benzaldehyde
IUPAC: 4-prop-2-enoxybenzaldehyde
English name: 4-ALLYLOXYBENZALDEHYDE
Molecular formula: C10H10O2
Molecular weight: 162.19

Names & synonyms

4-(Allyloxy)benzaldehydep-(Allyloxy)benzaldehydeBenzaldehyde, 4-(2-propenyloxy)-EINECS 255-027-2DTXSID70193655NSC 44013RefChem:97327DTXCID10116146255-027-2TYNJQOJWNMZQFZ-UHFFFAOYSA-N4-Allyloxybenzaldehyde40663-68-1

Show more names

AKOS BC-3068ASISCHEM R34721TIMTEC-BB SBB0079944-ALLYOXYBENZALDEHYDE4-Allyloxybenzaldehyde,98%4-Allyloxybenzaldehyde,97%4-Allyloxybenzaldehyde 97%

4-prop-2-enoxybenzaldehydep-Allyloxybenzaldehyde4-(prop-2-en-1-yloxy)benzaldehydeMFCD000141334-prop-2-enyloxybenzaldehyde4-(Allyloxy)benzaldehyde; 4-(Prop-2-enoxy)benzaldehyde; Allyl 4-formylphenyl ether; Allyl p-formylphenyl ether; NSC 44013allyloxybenzaldehydeNSC44013

Database identifiers

CAS: 40663-68-1
PubChem CID: 95942
DTXSID: DTXSID70193655
EC Number: 255-027-2
Nikkaji: J101.421H

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 12
Formal charge: 0
Complexity: 146

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 150 · 150-152℃ (18 TORR)
Boiling point: 150 · 150-152 °C/18 mmHg (lit.)
Density: 1.058 g/mL · 1.058 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.568(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C, stored under nitrogen
form: Viscous Liquid
Specific Gravity: 1.058 · 1.058
color: Clear slightly yellow
Water Solubility: Immiscible in water.
Sensitive: Air Sensitive
BRN: 2206924 · 2206924
InChI: 1S/C10H10O2/c1-2-7-12-10-5-3-9(8-11)4-6-10/h2-6,8H,1,7H2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (11.4%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (11.4%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
hs_code: 29124900
risk_code: 43-36/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 36/37-37/39-26
hazard_class: IRRITANT
Storage Class: 12 - Non Combustible Liquids
Hazard statements: H315-H319-H317
Hazard Classifications: Skin Sens. 1
Precautionary statements: P264-P280a-P305+P351+P338-P321-P332+P313-P337+P313-P280

Chemistry & industry

Applications · 3 items

Uses4-Allyloxybenzaldehyde is used as pharmaceutical intermediates.

Uses4-Allyloxybenzaldehyde may be used in the preparation of:4,6,4′,6′-O-di-4-allyloxybenzylidene-α,α-D-trehalose3-allyl-4-hydroxybenzaldehyde(±)-4-allyloxymethamphetamine (ALLMA)

General Description4-Allyloxybenzaldehyde can be prepared by reacting 4-hydroxybenzaldehyde and allylbromide in the presence of a base.4 It can undergo chemoselective dithioacetalization in the presence of cobalt(II)chloride.