CAS 42580-42-7 2,5-Bis(trifluoromethyl)benzoic acid (HCID 736187)

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Grundinformationen

CAS: 42580-42-7
Standard-SMILES: O=C(O)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIKey: PINBPLCVZSKLTF-UHFFFAOYSA-N
Summenformel: C9H4F6O2
Durchschnittliche Molmasse: 258,12 g/mol
Monoisotopische Masse: 258,01154834

Namen und Bezeichner

Bevorzugter Name: 2,5-Bis(trifluoromethyl)benzoic acid
IUPAC: 2,5-bis(trifluoromethyl)benzoic acid
Englischer Name: 2,5-Bis(trifluoromethyl)benzoic acid
Summenformel: C9H4F6O2
Molmasse: 258.12

Namen und Synonyme

2,5-Bis(trifluoromethyl)benzoic acid42580-42-72,5-bis(trifluoroformyl)benzoic acidCHEBI:60697DTXSID60352951RefChem:82722DTXCID00304015630-054-6PINBPLCVZSKLTF-UHFFFAOYSA-NMFCD000132492,5-di(trifluoromethyl)benzoic acidAS00867

Weitere Namen anzeigen

RARECHEM AL BO 1002Benzoic acid, 2,5-bis(trifluoromethyl)-2,5-Bis(trifluoromethyl)benzoic acid 98%2,5-BIS(TRIFLUOROMETHYL)BENZOIC ACID, 98 %

SCHEMBL5032722,5-Bis(trifluoromethyl)benzoicacidCK2222SBB0645232,5-bis-trifluoromethyl-benzoic acidAKOS005254635CS-W010163PS-7387

Datenbank-Bezeichner

CAS: 42580-42-7
PubChem CID: 736187
DTXSID: DTXSID60352951
ChEBI: CHEBI:60697
EC Number: 630-054-6
Nikkaji: J267.318E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,2
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 8
Frei drehbare Bindungen: 1
Schwere Atome: 17
Formalladung: 0
Komplexität: 295

Physikochemische Eigenschaften

Schmelzpunkt: 78 · 78-80 °C(lit.)
Siedepunkt: 248.5 · 248.5±40.0 °C(Predicted)
Dichte: 1.527 · 1.527±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 2.8 · 2.80±0.36(Predicted)
InChI: 1S/C9H4F6O2/c10-8(11,12)4-1-2-6(9(13,14)15)5(3-4)7(16)17/h1-3H,(H,16,17)
InChIKey: PINBPLCVZSKLTF-UHFFFAOYSA-N
SMILES: OC(=O)c1cc(ccc1C(F)(F)F)C(F)(F)F
CAS Datenbank: 42580 · 42580-42-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden2,5-Bis(trifluoromethyl)benzoic acid may be used in chemical synthesis.

Anbieter79 Anbieter

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海莉凯化工技术有限公司16628776521 · [email protected]

上海炎泽化工有限公司15345144255 19975051755 · [email protected]

温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]

Nanjing Fred Technology Co., Ltd+86-25-84696168 +86-15380713688 · [email protected]

Zugehörige Reaktionen

Reaktionsaufzeichnung erstellen

HRID 118387als EduktTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 1178085als Eduktuspto-grants-2010_11

Notizen zur Verbindung

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