Benzaldehyde, 4-(acetyloxy)- (HCID 70144)

Overview

4-acetoxy benzaldehyde is an acetate ester that is phenyl acetate substituted by a formyl group at position 4. It is a member of phenyl acetates and a member of benzaldehydes.

Names & identifiers

Preferred name: Benzaldehyde, 4-(acetyloxy)-
IUPAC: (4-formylphenyl) acetate
English name: 4-ACETOXYBENZALDEHYDE
Molecular formula: C9H8O3
Molecular weight: 164.16

Names & synonyms

4-Formylphenyl acetatep-AcetoxybenzaldehydeBenzaldehyde, 4-(acetyloxy)-p-Hydroxybenzaldehyde acetateBenzaldehyde, p-hydroxy-, acetateAI3-31884EINECS 212-898-3NSC 40537DTXSID4061250RefChem:561357DTXCID8048600212-898-3

Show more names

4-AcetoxybenzaLTIMTEC-BB SBB008231P-FORMYLPHENYL ACETATEASINEX-REAG BAS 042926734-(Acetyloxy)benzaldehyde4-Acetoxybenzaldehyde 97%

4-Acetoxybenzaldehyde878-00-2(4-formylphenyl) acetate4-Acetoxy benzaldehydeMFCD00003384Acetic Acid 4-Formylphenyl Ester4-AcetoxybenzaldehdyeXS4J9N72WD

Database identifiers

CAS: 878-00-2
PubChem CID: 70144
DTXSID: DTXSID4061250
ChEBI: CHEBI:86559
UNII: XS4J9N72WD
EC Number: 212-898-3
Nikkaji: J195.171H

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 169

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 213 °C · 213 °C
Boiling point: 152 · 152-153 °C/17 mmHg (lit.)
Density: 1.168 g/mL · 1.168 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.538(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: clear liquid
color: Colorless to Light yellow
Specific Gravity: 1.168 · 1.168
Sensitive: Air Sensitive
BRN: 1101359 · 1101359
InChI: 1S/C9H8O3/c1-7(11)12-9-4-2-8(6-10)3-5-9/h2-6H,1H3
InChIKey: SEVSMVUOKAMPDO-UHFFFAOYSA-N
SMILES: CC(=O)Oc1ccc(C=O)cc1
CAS DataBase Reference: 878 · 878-00-2(CAS DataBase Reference)
FDA UNII: 4 J9N72WD · XS4J9N72WD
EPA Substance Registry System: 4 · Benzaldehyde, 4-(acetyloxy)- (878-00-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 29153900 · 29153900
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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)

Aggregated GHS information provided per 57 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
hs_code: 29153900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
hazard_class: IRRITANT
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzaldehyde, 4-(acetyloxy)-: INACTIVE

Applications

Uses4-Acetoxybenzaldehyde is used as pharmaceutical intermediate.

General DescriptionThe reductive amination of 4-acetoxybenzaldehyde (4-formylphenyl acetate) with an azanonaborane cluster in the presence of H3BNH2(CH2)4NH2 was studied.