CAS 22042-71-3 Acetic acid, 2-(4-formylphenoxy)- (HCID 89177)

Names & identifiers

Preferred name: Acetic acid, 2-(4-formylphenoxy)-
IUPAC: 2-(4-formylphenoxy)acetic acid
English name: 4-Formylphenoxyacetic acid
Molecular formula: C9H8O4
Molecular weight: 180.16

Names & synonyms

(4-formylphenoxy)acetic acid(p-Formylphenoxy)acetic acidAcetic acid, 2-(4-formylphenoxy)-EINECS 244-749-3RefChem:552108244-749-322042-71-34-Formylphenoxyacetic acid2-(4-formylphenoxy)acetic acidAcetic acid, (4-formylphenoxy)-p-Formylphenoxyacetic acidMFCD00016613

Show more names

4-Formyl-PAAAKOS B004256AKOS AU36-M42ASISCHEM R215504-FORMYL-PAA LINKER(4-formylphenoxy)-aceticaci4-FormylphenoxyaceticAcid>2-(4-formylphenoxy)aceticaci

4-(Carboxymethyloxy)benzaldehyde4-FORMYL PHENOXY ACETIC ACID4-formylphenoxyactic acid4-formylphenoxy acetic acid4-carboxymethoxy-benzaldehydeSCHEMBL349060(4-formyl phenoxy)acetic acid2-(4-formylphenoxy)aceticacid

Database identifiers

CAS: 22042-71-3
PubChem CID: 89177
DTXSID: DTXSID9066754
EC Number: 244-749-3
Nikkaji: J285.420A

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 182

Experimental & physicochemical properties

LogP0.79

Physicochemical properties

Melting point: 193 · 193-196 °C
Boiling point: 272.96 °C · 272.96°C (rough estimate)
Density: 1.2933 · 1.2933 (rough estimate)
refractive index: 1.45 · 1.4500 (estimate)
storage temp.: 2 · Inert atmosphere,2-8°C
solubility: Soluble in hot methanol within almost transparency.
form: Crystalline Powder
pka: 3.04 · 3.04±0.10(Predicted)
color: Beige
Sensitive: Air Sensitive
BRN: 779885 · 779885
InChI: InChI=1S/C9H8O4/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-5H,6H2,(H,11,12)
InChIKey: OYNIIKHNXNPSAG-UHFFFAOYSA-N
SMILES: C(O)(=O)COC1=CC=C(C=O)C=C1
CAS DataBase Reference: 22042 · 22042-71-3(CAS DataBase Reference)
EPA Substance Registry System: Acetic acid, (4-formylphenoxy)- (22042-71-3)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280a-P304+P340-P405-P501a-P261-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 22 · 22-36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 29189900 · 29189900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (88.9%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29189900
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302-H315-H319-H335
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280a-P304+P340-P405-P501a-P261-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationAcetic acid, 2-(4-formylphenoxy)-: INACTIVE

Applications

Uses4-Formylphenoxyacetic acid is used as an organic chemical synthesis intermediate.

General Description4-Formylphenoxyacetic acid is a formylphenoxyaliphatic acid that reacts with dimedone to form 1,8-dioxo-octahydroxanthenes. It participates in the synthesis of 4-substituted benzaldehyde derivatives and 4-carboxypheoxyacetic acid.