Methyl 2-methyl-3-nitrobenzoate

HCID 601165CAS 59382-59-1
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Grundinformationen

Standard-SMILES
COC(=O)c1cccc([N+](=O)[O-])c1C
InChIKey
CRZGFIMLHZTLGT-UHFFFAOYSA-N
Summenformel
C9H9NO4
Durchschnittliche Molmasse
195,17 g/mol
Monoisotopische Masse
195,05315777

Namen und Bezeichner

Bevorzugter Name
Methyl 2-methyl-3-nitrobenzoate
IUPAC
methyl 2-methyl-3-nitrobenzoate
Englischer Name
Methyl 2-methyl-3-nitrobenzoate
Summenformel
C9H9NO4
Molmasse
195.17

Namen und Synonyme

Methyl 2-methyl-3-nitrobenzoate59382-59-1DTXSID30345017RefChem:354385DTXCID90296091640-506-4MFCD00082564Benzoic acid, 2-methyl-3-nitro-, methyl esterMethyl 3-nitro-o-toluate2-Methyl-3-nitrobenzoic Acid Methyl EsterMethyl2-Methyl-3-nitrobenzoatemethyl 2-methyl-3-nitro-benzoate
Weitere Namen anzeigen
DK835Methyl 2-methyl-3-Lenalidoide Ipurity 232-Methyl-3-nitrobenzoateMethyl 3-nitro-2-methylbenzoateMethyl 2-Methyl-3-Nitro-BenzoateeMethyl2-Methyl-3-nitrobenzoate>3-NITRO-0-TOLUIC ACID METHYL ESTER
Benzoic acid, 2-methyl-3-nitro-, methyl ester; o-Toluic acid, 3-nitro-, methyl ester (6CI); 2-Methyl-3-nitrobenzoic acid methyl ester; Methyl 2-methyl-3-nitrobenzoate; Methyl 3-nitro-2-methylbenzoateLenalidomide Impurity 12K93HM6K2VMSCHEMBL307312SCHEMBL29959661ALBB-023475CS-B0152Methyl 2-methyl-3-nitrobenzoate #

Datenbank-Bezeichner

CAS
59382-59-1
PubChem CID
601165
DTXSID
DTXSID30345017
UNII
K93HM6K2VM
EC Number
640-506-4
Nikkaji
J1.639.724E

Eigenschaften

Berechnete Struktureigenschaften

XLogP
2
Polarare Oberfläche (TPSA)
72,1 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
4
Frei drehbare Bindungen
2
Schwere Atome
14

Physikochemische Eigenschaften

Schmelzpunkt
62 · 62-65 °C (lit.)
Siedepunkt
286.6 · 286.6±20.0 °C(Predicted)
Dichte
1 · 1+-.0.06 g/cm3(Predicted)
storage temp.
Sealed in dry,Room Temperature
Löslichkeit
Soluble in methanol.
Aggregatzustand
Solid

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.

Warning

H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (75%): 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 4 reports by companies.；There are 3 notifications provided by 3 of 4 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

Regulatory InformationStatus: Active Update: 07-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34123
Hazard Classes and CategoriesSkin Irrit. 2 (75%)；Eye Irrit. 2A (75%)；STOT SE 3 (75%)

Regulatorische Informationen

Regulatory InformationStatus: Active Update: 07-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34123

Sicherheitsdaten

wgk
3
hs_code
29163990
safety_code
24/25
Speicherklasse
11 - Combustible Solids

Chemie und Industrie

Anwendungen · 2 Einträge

BeschreibungMethyl 2-methyl-3-nitrobenzoate is an important organic synthetic material and pharmaceutical intermediate compound. It can be used for the preparation of the anticancer drug lenalidomide as well as other organic compounds (e.g., indole-4-carboxylic acid methyl ester, 5-nitroisocoumarin, 5-aminoisoquinolin-1(2H)-one, etc.).

VerwendenMethyl 2-methyl-3-nitrobenzoate may be used in the synthesis of methyl indole-4-carboxylate, 5-aminoisoquinolin-1(2H)-one, 5-nitroisocoumarin and [2-(4-fluorophenyl)-1H-indol-4-yl]-1-pyrrolidinylmethanone. It may also be used in the preparation of substituted nitrostyrene benzoic acids, via reaction with aromatic aldehydes in the presence of DBU in DMSO; and 4-(hydroxymethyl)-1-tosylindole, via Batcho-Leimgruber modification of the Reissert indole synthesis.

Vor- und 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]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

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