4-Bromomethyl-3-nitrobenzoic acid

HCID 132386CAS 55715-03-2

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Grundinformationen

Standard-SMILES: O=C(O)c1ccc(CBr)c([N+](=O)[O-])c1
InChIKey: QMAHVAFURJBOFV-UHFFFAOYSA-N
Summenformel: C8H6BrNO4
Durchschnittliche Molmasse: 260,04 g/mol
Monoisotopische Masse: 258,94802

Namen und Bezeichner

Bevorzugter Name: 4-Bromomethyl-3-nitrobenzoic acid
IUPAC: 4-(bromomethyl)-3-nitrobenzoic acid
Englischer Name: 4-Bromomethyl-3-nitrobenzoic acid
Summenformel: C8H6BrNO4
Molmasse: 260.04

Namen und Synonyme

55715-03-24-Bromomethyl-3-nitrobenzoic acidBNBADTXSID30204251RefChem:98203DTXCID301267424-(bromomethyl)-3-nitrobenzoic acidMFCD00216575Benzoic acid, 4-(bromomethyl)-3-nitro-4-(Bromomethyl)-3-nitrobenzoicacid3-nitro-4-bromomethylbenzoic acid4-(bromomethyl)-3-nitro-benzoic acid

Weitere Namen anzeigen

SKL251TIMTEC-BB SBB003091α-BroMo-3-nitro-p-toluic acid4-CARBOXY-2-NITROBENZYLBROMID4-Carboxy-2-nitrobenzylbromide4-(BROMOETHYL)-3-NITROBENZOIC ACID4-Bromomethyl-3-nitrobenzoic acid,97%

SCHEMBL40979CHEMBL1834878SCHEMBL138015453-nitro-4-bromomethyl benzoic acid4-bromomethyl-3-nitro benzoic acid4-bromomethyl-3-nitro-benzoic acidSTR05282SBB003091

Datenbank-Bezeichner

CAS: 55715-03-2
PubChem CID: 132386
DTXSID: DTXSID30204251
ChEMBL: CHEMBL1834878
EC Number: 627-397-9
Nikkaji: J1.039.008G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 83,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 240

Physikochemische Eigenschaften

Schmelzpunkt: 127 · 127-130 °C (lit.)
Siedepunkt: 392 °C · 392°C
Dichte: 1.814 · 1.814
Brechungsindex: 1.65 · 1.6500 (estimate)
Flammpunkt: 191 °C · 191°C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: DMF: soluble(lit.)
pka: 3.42 · 3.42±0.10(Predicted)
Aggregatzustand: solid
Wasserlöslichkeit: Soluble in DMF and dichloromethane. Insoluble in water.
BRN: 1970939 · 1970939
InChI: 1S/C8H6BrNO4/c9-4-6-2-1-5(8(11)12)3-7(6)10(13)14/h1-3H,4H2,(H,11,12)
InChIKey: QMAHVAFURJBOFV-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(CBr)c(c1)[N+]([O-])=O
CAS Datenbank: 55715 · 55715-03-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H314 (97.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 3 notifications to the ECHA C&L Inventory.；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 Corr. 1B (97.8%)

Sicherheitsdaten

F: 19
wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 29163990
risk_code: 34
hazard_code: C
safety_code: 26-36/37/39-45-25
hazard_class: 8
packing_group: III
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Skin Corr. 1B

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-Bromomethyl-3-nitrobenzoic acid is used as a reactant in the synthesis of 4-bromomethyl-3-nitrobenzoic acid succinimide ester, 4-((2-(hydroxymethyl)phenyl amino)methyl)-3-nitrobenzoic acid, 4-(2-hydroxyethylmercaptylmethyl)-3-nitrobenzoic acid. It is also used as a thiol photo-deprotection reagent, a starting material in the synthesis of 2H-indazole based library using parallel solution-phase methods.