2-(Methylthio)benzoic acid
Grundinformationen
- CAS
3724-10-5- Standard-SMILES
CSc1ccccc1C(=O)O- InChIKey
LWJQGKJCZOGGPJ-UHFFFAOYSA-N- Summenformel
- C8H8O2S
- Durchschnittliche Molmasse
- 168,21 g/mol
- Monoisotopische Masse
- 168,02450067
Namen und Bezeichner
- Bevorzugter Name
- 2-(Methylthio)benzoic acid
- IUPAC
- 2-methylsulfanylbenzoic acid
- Englischer Name
- 2-(Methylthio)benzoic acid
- Summenformel
- C8H8O2S
- Molmasse
- 168.21
Namen und Synonyme
2-(Methylthio)benzoic acidBENZOIC ACID, o-(METHYLTHIO)-NSC 218090NSC 221934NSC 104019NSC 145347NSC 151478BRN 0972385DTXSID701907204-10-00-00273 (Beilstein Handbook Reference)RefChem:84788DTXCID10113211
Weitere Namen anzeigen
AKOS 93575RARECHEM AL BO 15152-methylbenzothioic2-(METHYLTHIO)BENZOI2-(methylthio)-benzoicaciacidemethyl-s-2-benzoiqueo-(methylthio)-benzoicaci2-methylbenzothioic O-acid
630-003-8InChI=1/C8H8O2S/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10LWJQGKJCZOGGPJ-UHFFFAOYSA-N3724-10-52-methylsulfanylbenzoic acidBenzoic acid, 2-(methylthio)-2-(Methylsulfanyl)benzoic acido-(Methylthio)benzoic acid
Datenbank-Bezeichner
- CAS
3724-10-5- PubChem CID
- 19498
- DTXSID
DTXSID70190720- EC Number
- 630-003-8
- Nikkaji
- J87.236I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2
- Polarare Oberfläche (TPSA)
- 62,6 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 147
Experimentelle und physikochemische Eigenschaften
Kovats Retention Index1637
Physikochemische Eigenschaften
- Schmelzpunkt
- 169 · 169-173 °C(lit.)
- Siedepunkt
- 297.4 · 297.4±23.0 °C(Predicted)
- Dichte
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- Löslichkeit
- Soluble in Methanol.
- Aggregatzustand
- powder to crystal
- pka
- 3.67 · 3.67±0.10(Predicted)
- Farbe
- White to Almost white
- InChI
- 1S/C8H8O2S/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
- InChIKey
- LWJQGKJCZOGGPJ-UHFFFAOYSA-N
- SMILES
- CSc1ccccc1C(O)=O
- CAS Datenbank
- 3724 · 3724-10-5(CAS DataBase Reference)
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
This chemical does not meet GHS hazard criteria for 82.2% (37 of 45) of all reports.
Warning
H315 (17.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (17.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (15.6%): 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 45 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 37 of 45 reports by companies.；There are 5 notifications provided by 8 of 45 reports by companies with hazard statement code(s).；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 (17.8%)；Eye Irrit. 2 (17.8%)；STOT SE 3 (15.6%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 2930909899
- RTECS-Nr.
- DH4390000
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37
Chemie und Industrie
Anwendungen
Verwenden2-(Methylthio)benzoic acid is used as an important raw material and intermediate used in Organic Synthesis, Pharmaceuticals, Agrochemicals and Dye stuffs.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
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梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
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