Methyl 4-chloro-3-nitrobenzoate

HCID 735797CAS 14719-83-6

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Grundinformationen

Standard-SMILES: COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: XRTKWPWDSUNLHS-UHFFFAOYSA-N
Summenformel: C8H6ClNO4
Durchschnittliche Molmasse: 215,59 g/mol
Monoisotopische Masse: 214,9985354

Namen und Bezeichner

Bevorzugter Name: Methyl 4-chloro-3-nitrobenzoate
IUPAC: methyl 4-chloro-3-nitrobenzoate
Englischer Name: Methyl 4-chloro-3-nitrobenzoate
Summenformel: C8H6ClNO4
Molmasse: 215.59

Namen und Synonyme

Methyl 4-chloro-3-nitrobenzoate14719-83-6XRTKWPWDSUNLHS-UHFFFAOYSA-DTXSID40352833RefChem:816342DTXCID10303897620-525-4InChI=1/C8H6ClNO4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,1H3Methyl 4-chloro-3-nitrobenzate4-Chloro-3-nitrobenzoic Acid Methyl EsterBenzoic acid, 4-chloro-3-nitro-, methyl esterMFCD00016989

Weitere Namen anzeigen

BUTTPARK 97\04-24RARECHEM AL BF 0170Methyl 4-chloro-3-niOTAVA-BB BB0128620049Nintedanib impurities7METHYL-3-NITRO-4-CHLOROBENZOATE

Methyl 3-nitro-4-chlorobenzoatemethyl 4-chloro-3-nitro-benzoateNintedanib Impurity 37Intedanib Impurity 2H6A9MD9VBKSCHEMBL51755Methyl4-chloro-3-nitrobenzateCHEMBL5564706

Datenbank-Bezeichner

CAS: 14719-83-6
PubChem CID: 735797
DTXSID: DTXSID40352833
ChEMBL: CHEMBL5564706
UNII: H6A9MD9VBK
EC Number: 620-525-4
Nikkaji: J47.497E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 72,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 240

Physikochemische Eigenschaften

Schmelzpunkt: 80 °C · 80 °C
Siedepunkt: 313.2 · 313.2±22.0 °C(Predicted)
Dichte: 1.522 · 1.5220
Brechungsindex: 1.6 · 1.6000 (estimate)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
Farbe: White to Light yellow to Green
Wasserlöslichkeit: Soluble in water.
BRN: 1643729 · 1643729
InChI: InChI=1S/C8H6ClNO4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,1H3
InChIKey: XRTKWPWDSUNLHS-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(Cl)C([N+]([O-])=O)=C1
CAS Datenbank: 14719 · 14719-83-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (85.1%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (17%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (17%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (14.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 5 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.