Methyl 2-(bromomethyl)-4-nitrobenzoate

HCID 15088701

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Grundinformationen

CAS: 133446-99-8
Standard-SMILES: COC(=O)c1ccc([N+](=O)[O-])cc1CBr
InChIKey: PGNKFDOPHHNVNF-UHFFFAOYSA-N
Summenformel: C9H8BrNO4
Durchschnittliche Molmasse: 274,07 g/mol
Monoisotopische Masse: 272,96366984

Namen und Bezeichner

Bevorzugter Name: Methyl 2-(bromomethyl)-4-nitrobenzoate
IUPAC: methyl 2-(bromomethyl)-4-nitrobenzoate
Englischer Name: 2-Bromomethyl-4-nitro-benzoic acid methyl ester
Summenformel: C9H8BrNO4
Molmasse: 274.07

Namen und Synonyme

Methyl 2-(bromomethyl)-4-nitrobenzoate133446-99-8DTXSID30568027RefChem:353905DTXCID905188012-BROMOMETHYL-4-NITRO-BENZOIC ACID METHYL ESTERMFCD11505948Methyl2-(bromomethyl)-4-nitrobenzoateBenzoic acid, 2-(bromomethyl)-4-nitro-, methyl estermethyl 2-bromomethyl-4-nitrobenzoateSCHEMBL33884methyl 2-(bromomethyl)-4-nitro-benzoate

Weitere Namen anzeigen

Lenalidomide Impurity 16Methyl 2-(bromomethyl)-4-nitrobenzoate 99%

Lenalidomide Impurity 105PGNKFDOPHHNVNF-UHFFFAOYSA-NIFA44699AKOS016004573SB32872AS-53240SY260593DB-062979

Datenbank-Bezeichner

CAS: 133446-99-8
PubChem CID: 15088701
DTXSID: DTXSID30568027
EC Number: 880-156-1

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 72,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 15
Formalladung: 0
Komplexität: 253

Physikochemische Eigenschaften

Siedepunkt: 398.4 · 398.4±37.0 °C(Predicted)
Dichte: 1.624 · 1.624±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: solid
Farbe: Off-white
InChI: 1S/C9H8BrNO4/c1-15-9(12)8-3-2-7(11(13)14)4-6(8)5-10/h2-4H,5H2,1H3
InChIKey: PGNKFDOPHHNVNF-UHFFFAOYSA-N
SMILES: COC(=O)c1ccc(cc1CBr)[N+]([O-])=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 2916310090
risk_code: 22-43
hazard_code: Xn
safety_code: 36/37
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralSkin Sens. 1

Chemie und Industrie

Anwendungen

VerwendenMethyl 2-(Bromomethyl)-4-nitrobenzoate is used in the synthetic preparation of cyclic hydroxamic acid derivatives as histone deacetylase inhibitors with antitumor activity.