Dimethyl-5-aminoisophthalat

Dimethyl 5-aminoisophthalate

HCID 66831CAS 99-27-4

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Grundinformationen

Standard-SMILES: COC(=O)c1cc(N)cc(C(=O)OC)c1
InChIKey: DEKPYXUDJRABNK-UHFFFAOYSA-N
Summenformel: C10H11NO4
Durchschnittliche Molmasse: 209,2 g/mol
Monoisotopische Masse: 209,06880783

Namen und Bezeichner

Bevorzugter Name: Dimethyl 5-aminoisophthalate
IUPAC: dimethyl 5-aminobenzene-1,3-dicarboxylate
Lokaler Name: Dimethyl-5-aminoisophthalat
Englischer Name: Dimethyl 5-aminoisophthalate
Summenformel: C10H11NO4
Molmasse: 209.2

Namen und Synonyme

Dimethyl 5-aminoisophthalate99-27-43,5-Dicarbomethoxyaniline5-Aminoisophthalic acid dimethyl ester1,3-Benzenedicarboxylic acid, 5-amino-, dimethyl esterIsophthalic acid, 5-amino-, dimethyl esterEINECS 202-743-8NSC 34721DTXSID20591901,3-Benzenedicarboxylic acid, 5-amino-, 1,3-dimethyl esterRefChem:588229DTXCID3049099

Weitere Namen anzeigen

5-AIPA-DMELABOTEST-BB LT000807755-AMINO-METHYL ISOPHATHALATEdimethyl-5-amino isopthalate5-AMINO-DIMETHYL ISO-PHTHALATE5-AMINO-DIMETHYL ISOPHATHALATEDIMETHYL 5-AMINOISOPHTHALATE HClDimethyl 5-aminoisophthalate 98%

Isophthalic acid, 5-amino-, dimethyl ester (8CI)202-743-8Dimethyl 5-aminobenzene-1,3-dicarboxylate1,3-dimethyl 5-aminobenzene-1,3-dicarboxylateMFCD000084355-amino-isophthalic acid dimethyl esterNSC-347215-Aminoisophthalic acid, dimethyl ester

Datenbank-Bezeichner

CAS: 99-27-4
PubChem CID: 66831
DTXSID: DTXSID2059190
ChEMBL: CHEMBL4990241
UNII: BCC9926NAM
EC Number: 202-743-8
Nikkaji: J76.331D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 78,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 4
Schwere Atome: 15
Formalladung: 0
Komplexität: 230

Physikochemische Eigenschaften

Schmelzpunkt: 178 · 178-181 °C (lit.)
Siedepunkt: 178 · 178-180 °C
Dichte: 1.248 · 1.248±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: Soluble in Chloroform.
pka: 2.31 · 2.31±0.10(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Light yellow to Light orange
BRN: 2116565 · 2116565
InChI: InChI=1S/C10H11NO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,11H2,1-2H3
InChIKey: DEKPYXUDJRABNK-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=CC(N)=CC(C(OC)=O)=C1
CAS Datenbank: 99 · 99-27-4(CAS DataBase Reference)
NIST chemische Informationen: 5 · 5-Aminoisophthalic acid, dimethyl ester(99-27-4)
EPA chemische Informationen: 1 · 1,3-Benzenedicarboxylic acid, 5-amino-, dimethyl ester (99-27-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 4.2% (2 of 48) of reports.

Warning

H315 (95.8%): 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 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (95.8%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29224999
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information1,3-Benzenedicarboxylic acid, 5-amino-, 1,3-dimethyl ester: ACTIVE

Anwendungen · 1 Eintrag

VerwendenDimethyl 5-aminoisophthalate is a important organic intermediate. It can be used in agrochemical, pharmaceutical and dyestuff field. Hexagonal assembly of double helices of luminescent calcium 5-aminoisophthalate coordination polymer leaves enough room for the formation of loosely held water pipes, which could be dehydrated at very low temperatures.