3,4-Diethoxybenzoic acid

HCID 79417

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 5409-31-4
Standard SMILES: CCOc1ccc(C(=O)O)cc1OCC
InChIKey: VVKCVAPLTRZJHH-UHFFFAOYSA-N
Molecular formula: C11H14O4
Average molar mass: 210.23 g/mol
Monoisotopic mass: 210.08920893

Names & identifiers

Preferred name: 3,4-Diethoxybenzoic acid
IUPAC: 3,4-diethoxybenzoic acid
English name: 3,4-Diethoxybenzoic acid
Molecular formula: C11H14O4
Molecular weight: 210.23

Names & synonyms

3,4-Diethoxybenzoic acid5409-31-43,4-diethoxy-benzoic acidBenzoic acid, 3,4-diethoxy-EINECS 226-478-2DTXSID70202418NSC 8515NSC 10903RefChem:91054DTXCID70124909226-478-2InChI=1/C11H14O4/c1-3-14-9-6-5-8(11(12)13)7-10(9)15-4-2/h5-7H,3-4H2,1-2H3,(H,12,13

Show more names

AKOS B000155AKOS BBS-000064783,4-DiethoxybenzoicRARECHEM AL BE 02513,4-diethoxybenzoateLABOTEST-BB LT004556724-Diethoxybenzoic acidBrilaroxazine Impurity 33,4- twoethoxybenzoic acid

VVKCVAPLTRZJHH-UHFFFAOYSA-NMFCD00002504PQX585EH7WNSC-8515NSC-10903NSC8515Drotaverin Impurity 50UNII-PQX585EH7W

Database identifiers

CAS: 5409-31-4
PubChem CID: 79417
DTXSID: DTXSID70202418
ChEMBL: CHEMBL450314
UNII: PQX585EH7W
EC Number: 226-478-2
Nikkaji: J217.974A

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 55.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 15
Formal charge: 0
Complexity: 205

Experimental & physicochemical properties

LogP2.37

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 167 · 167-169 °C (lit.)
Boiling point: 309.75 °C · 309.75°C (rough estimate)
Density: 1.1922 · 1.1922 (rough estimate)
refractive index: 1.5384 · 1.5384 (estimate)
storage temp.: Store at room temperature
solubility: soluble in Methanol
form: Amorphous Powder
pka: 4.39 · 4.39±0.10(Predicted)
color: White to off-white
BRN: 2651892 · 2651892
InChI: 1S/C11H14O4/c1-3-14-9-6-5-8(11(12)13)7-10(9)15-4-2/h5-7H,3-4H2,1-2H3,(H,12,13)
InChIKey: VVKCVAPLTRZJHH-UHFFFAOYSA-N
SMILES: CCOc1ccc(cc1OCC)C(O)=O
CAS DataBase Reference: 5409 · 5409-31-4(CAS DataBase Reference)
FDA UNII: 585 EH7W · PQX585EH7W
NIST Chemistry Reference: 3 · 3,4-Diethoxybenzoic acid(5409-31-4)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29189900 · 29189900
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)

Aggregated GHS information provided per 2 reports by companies from 2 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 N95 (US)
wgk: 3
hs_code: 29189900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 24/25
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H335-H315-H319
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313