3-Indoleacrylic acid
Grundinformationen
- CAS
1204-06-4- Standard-SMILES
O=C(O)/C=C/c1c[nH]c2ccccc12- InChIKey
PLVPPLCLBIEYEA-AATRIKPKSA-N- Summenformel
- C11H9NO2
- Durchschnittliche Molmasse
- 187,19 g/mol
- Monoisotopische Masse
- 187,06332853
Überblick
(E)-3-(indol-3-yl)acrylic acid is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is replaced by an indol-3-yl group. It is a member of indoles and an alpha,beta-unsaturated monocarboxylic acid. It is functionally related to an acrylic acid. It is a conjugate acid of an (E)-3-(indol-3-yl)acrylate(1-).
Namen und Bezeichner
- Bevorzugter Name
- 3-Indoleacrylic acid
- IUPAC
- (E)-3-(1H-indol-3-yl)prop-2-enoic acid
- Englischer Name
- trans-3-Indoleacrylic acid
- Summenformel
- C11H9NO2
- Molmasse
- 187.19
Namen und Synonyme
3-Indoleacrylic acidtrans-3-Indoleacrylic acid29953-71-71204-06-4INDOLE-3-ACRYLIC ACID3-(1H-Indol-3-yl)acrylic acid3-Indolylacrylic acidtrans-3-(1H-Indol-3-yl)acrylic acidIndole-3beta-acrylic acidtrans-Indole-3-acrylic acid(E)-3-(1H-indol-3-yl)prop-2-enoic acid(2E)-3-(1H-indol-3-yl)prop-2-enoic acid
Weitere Namen anzeigen
INDOLE ACRYLIC ACIDSKL466trans-IAATIMTEC-BB SBB003692RARECHEM BK HD 0025Indole-3-crylic acidIndole-3-butyic acidTrans-3-Indoleacrylicn
3-(3-Indolyl)acrylic acidtrans-beta-Indoleacrylic acid2-Propenoic acid, 3-(1H-indol-3-yl)-, (2E)-MFCD00005633(E)-3-(1H-indol-3-yl)acrylic acidtrans-3-Indoleacrylicacid3-indoleacrylate2-Propenoic acid, 3-(1H-indol-3-yl)-, (E)-
Datenbank-Bezeichner
- CAS
1204-06-4、29953-71-7
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,2
- Polarare Oberfläche (TPSA)
- 53,1 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 14
- Formalladung
- 0
- Komplexität
- 250
Experimentelle und physikochemische Eigenschaften
Melting Point180 - 186 °C
Physical DescriptionSolid
Collision Cross Section134.53 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
Physikochemische Eigenschaften
- Schmelzpunkt
- 185 °C · 185 °C (dec.)(lit.)
- Siedepunkt
- 321.94 °C · 321.94°C (rough estimate)
- Dichte
- 1.1963 · 1.1963 (rough estimate)
- Brechungsindex
- 1.49 · 1.4900 (estimate)
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly)
- pka
- 4.59 · 4.59±0.10(Predicted)
- Aggregatzustand
- powder
- Farbe
- white to light yellow
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
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 42 reports by companies from 2 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
- 2933998090
- RTECS-Nr.
- NL3680000
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsMembrane
Verwendung und Herstellung
Uses
Synthetic Polymer MALDI Matrix Compounds
Synthetic Polymer MALDI Matrix Compounds
Anwendungen
Verwendentrans-3-Indoleacrylic acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals.
Anbieter88 Anbieter
国药集团化学试剂有限公司86-21-63210123 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖南韵邦生物科技股份有限公司0731-88532326 13319508186 · [email protected]
南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]
上海康朗生物科技有限公司021-61998208 18217752821 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海哲研生物科技有限公司021-18017610038 18017610038 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
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