CAS 38464-04-9 3,4-Diethoxyphenylacetic acid (HCID 579813)

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Basic information

CAS: 38464-04-9
Standard SMILES: CCOc1ccc(CC(=O)O)cc1OCC
InChIKey: FIKUHWAANCXBGJ-UHFFFAOYSA-N
Molecular formula: C12H16O4
Average molar mass: 224.25 g/mol
Monoisotopic mass: 224.10485899

Names & identifiers

Preferred name: 3,4-Diethoxyphenylacetic acid
IUPAC: 2-(3,4-diethoxyphenyl)acetic acid
English name: 3,4-Diethoxyphenylacetic acid
Molecular formula: C12H16O4
Molecular weight: 224.25

Names & synonyms

38464-04-93,4-Diethoxyphenylacetic acidEINECS 253-957-3DTXSID80191783RefChem:486001DTXCID20114274253-957-32-(3,4-diethoxyphenyl)acetic acid(3,4-diethoxyphenyl)acetic acid3,4-Diethoxyphenyl Acetic Acid(3,4-Diethoxy-phenyl)-acetic acidMFCD00040785

Show more names

AKOS B0065223,4-DiethyloxyVITAS-BB TBB000357RARECHEM AL BO 0610ART-CHEM-BB B006522CHEMBRDG-BB 3006522Drotaveraldine Impurity 013,4-DiethoxyphenylaceticAci

Drotaverine Impurity 13,4-DiethoxyphenylaceticacidBenzeneacetic acid, 3,4-diethoxy-Cambridge id 7186671Oprea1_8060393,4-diethoxy-phenylacetic acidSCHEMBL1883666SCHEMBL11806576

Database identifiers

CAS: 38464-04-9
PubChem CID: 579813
DTXSID: DTXSID80191783
EC Number: 253-957-3
Nikkaji: J294.673D

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 55.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 16
Formal charge: 0
Complexity: 217

Physicochemical properties

Melting point: 77 · 77-79°C
Boiling point: 357.2 · 357.2±27.0 °C(Predicted)
Density: 1.133 · 1.133±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 4.36 · 4.36±0.10(Predicted)
color: White to Orange to Green
InChI: InChI=1S/C12H16O4/c1-3-15-10-6-5-9(8-12(13)14)7-11(10)16-4-2/h5-7H,3-4,8H2,1-2H3,(H,13,14)
InChIKey: FIKUHWAANCXBGJ-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=C(OCC)C(OCC)=C1
CAS DataBase Reference: 38464 · 38464-04-9(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319

Safety & regulation

Safety data

hs_code: 2918.99.4700
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_class: IRRITANT
Hazard statements: H315-H319
REACH Registrations: Active
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313