3,5-Dimethoxybenzoesure

3,5-Dimethoxybenzoic Acid

HCID 14332CAS 1132-21-4

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Grundinformationen

Standard-SMILES: COc1cc(OC)cc(C(=O)O)c1
InChIKey: IWPZKOJSYQZABD-UHFFFAOYSA-N
Summenformel: C9H10O4
Durchschnittliche Molmasse: 182,17 g/mol
Monoisotopische Masse: 182,0579088

Überblick

3,5-dimethoxybenzoic acid is a methoxybenzoic acid that is benzoic acid which is substituted by methoxy groups at positions 3 and 5. It has a role as a plant metabolite. It is a conjugate acid of a 3,5-dimethoxybenzoate.

Namen und Bezeichner

Bevorzugter Name: 3,5-Dimethoxybenzoic Acid
IUPAC: 3,5-dimethoxybenzoic acid
Lokaler Name: 3,5-Dimethoxybenzoesure
Englischer Name: 3,5-Dimethoxybenzoic acid
Summenformel: C9H10O4
Molmasse: 182.17

Namen und Synonyme

3,5-DIMETHOXYBENZOIC ACID1132-21-4Benzoic acid, 3,5-dimethoxy-NSC 43744UNII-38MY78ECKKNSC 851438MY78ECKKNSC-43744AI3-52341CHEBI:142601NSC-8514EINECS 214-473-8

Weitere Namen anzeigen

AKOS 227-39AURORA 8636AKOS BBS-00007826TIMTEC-BB SBB007798RARECHEM AL BO 00443,5-DimethoxybenzoicOTAVA-BB BB70131916513,5-dimethoxy-benzoicaci3,5- twoMethoxybenzoic acid

DTXSID306155035-DimethoxybenzoateRefChem:9156635-Dimethoxybenzoic acidBenzoic acid, 3,5dimethoxyDTXCID2033318214-473-8InChI=1/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11

Datenbank-Bezeichner

CAS: 1132-21-4
PubChem CID: 14332
DTXSID: DTXSID3061550
ChEMBL: CHEMBL488610
ChEBI: CHEBI:142601
UNII: 38MY78ECKK
EC Number: 214-473-8
Nikkaji: J148.047B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 55,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 168

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Benzoic Acid Derivatives

SpringerMaterials PropertiesBoiling point

LogP2.19

Physical DescriptionBeige powder; [Sigma-Aldrich MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 178 · 178-180 °C (lit.)
Siedepunkt: 275.56 °C · 275.56°C (rough estimate)
Dichte: 1.2481 · 1.2481 (rough estimate)
Brechungsindex: 1.45 · 1.4500 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: almost transparency in hot Methanol
Aggregatzustand: Crystalline Powder
pka: 3.96 · 3.96±0.10(Predicted)
Farbe: Almost white to light beige-pink
BRN: 511834 · 511834
InChI: 1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11)
InChIKey: IWPZKOJSYQZABD-UHFFFAOYSA-N
SMILES: COc1cc(OC)cc(c1)C(O)=O
LogP: 2.19 · 2.190
CAS Datenbank: 1132 · 1132-21-4(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3,5-Dimethoxybenzoic acid(1132-21-4)
EPA chemische Informationen: 3 · Benzoic acid, 3,5-dimethoxy- (1132-21-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: Benzoic acid, 3,5-dimethoxy-

Benzoic acid, 3,5-dimethoxy-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS] See 2-Methoxybenzoic acid.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29189090
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzoic acid, 3,5-dimethoxy-: ACTIVE

Anwendungen · 1 Eintrag

Verwenden3,5-Dimethoxybenzoic acid (3,5-DmeoxBA) can be used as a reactant for the synthesis of:5,7-Dimethoxy-3,4-diphenylisocoumarin by coupling with diphenylacetylene.Biotin dimedone, a reagent used in the study of protein sulfenation.It can also be used as a ligand to synthesize lanthanide complexes [Ln(3,5-DmeoxBA)3(phen)]2; where phen is 1,10-phenanthroline.