m-Phenylendiessigsure

m-Phenylenediacetic acid

HCID 29788CAS 19806-17-8

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Grundinformationen

Standard-SMILES: O=C(O)Cc1cccc(CC(=O)O)c1
InChIKey: GDYYIJNDPMFMTB-UHFFFAOYSA-N
Summenformel: C10H10O4
Durchschnittliche Molmasse: 194,18 g/mol
Monoisotopische Masse: 194,0579088

Namen und Bezeichner

Bevorzugter Name: m-Phenylenediacetic acid
IUPAC: 2-[3-(carboxymethyl)phenyl]acetic acid
Lokaler Name: m-Phenylendiessigsure
Englischer Name: 1,3-Phenylenediacetic acid
Summenformel: C10H10O4
Molmasse: 194.18

Namen und Synonyme

19806-17-82,2'-(1,3-Phenylene)diacetic acid1,3-Phenylenediacetic acidm-Phenylenediacetic acid1,3-Benzenediacetic acidm-Benzenediacetic acidACETIC ACID, 2,2'-(m-PHENYLENE)DI-ZQX9GRV3OOEINECS 243-332-3NSC 75867BRN 2616749(3-carboxymethylphenyl)acetic acid

Weitere Namen anzeigen

1,3-Acetic acidRARECHEM AL BO 0129M-PHENYLENDIACETIC ACIDBenzene-1,3-diacetic acid1,3-Benzenebisacetic acid1,3-Benzenebis(acetic acid)

1,3-Benzenediacetic acid (9CI)NSC-75867DTXSID60173527RefChem:800387DTXCID5096018243-332-32-[3-(carboxymethyl)phenyl]acetic acidMFCD00004341

Datenbank-Bezeichner

CAS: 19806-17-8
PubChem CID: 29788
DTXSID: DTXSID60173527
ChEMBL: CHEMBL1161933
UNII: ZQX9GRV3OO
EC Number: 243-332-3
Nikkaji: J3.786I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 74,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 14
Formalladung: 0
Komplexität: 202

Physikochemische Eigenschaften

Schmelzpunkt: 175 · 175-177 °C (lit.)
Siedepunkt: 290.62 °C · 290.62°C (rough estimate)
Dichte: 1.2534 · 1.2534 (rough estimate)
Brechungsindex: 1.543 · 1.5430 (estimate)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: Fine Crystalline Powder
pka: 3.93 · 3.93±0.10(Predicted)
Farbe: White to light yellow
Wasserlöslichkeit: Slightly soluble in water. Solublitiy in methanol is almost transparency.
BRN: 2616749 · 2616749
InChI: InChI=1S/C10H10O4/c11-9(12)5-7-2-1-3-8(4-7)6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)
InChIKey: GDYYIJNDPMFMTB-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=CC(CC(O)=O)=C1
CAS Datenbank: 19806 · 19806-17-8(CAS DataBase Reference)

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

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29173990
RTECS-Nr.: AJ2780000
risk_code: 36/37/38
Toxizität: mouse,LD50,intravenous,178mg/kg (178mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00636,
hazard_code: Xi
safety_code: 26-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenIn order to establish defined biomacromolecular systems for mineralised tissue applications, type I collagen was functionalised with 1,3-phenylenediacetic acid (Ph) and investigated at the molecular, macroscopic and functional levels. The solvothermal reactions of 1,2-bis(imidazol-1-yl)ethane (bime), 1,3-phenylenediacetic acid, 1,4-phenylenediacetic acid), 1,2-phenylenediacetic acid with different metal ions gave rise to four novel helical coordination polymers.