Benzene, 1-bromo-3-methyl-2-nitro-

HCID 142929CAS 52414-97-8

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Grundinformationen

Standard-SMILES: Cc1cccc(Br)c1[N+](=O)[O-]
InChIKey: XDKMDDOCVPNVMB-UHFFFAOYSA-N
Summenformel: C7H6BrNO2
Durchschnittliche Molmasse: 216,03 g/mol
Monoisotopische Masse: 214,95819

Namen und Bezeichner

Bevorzugter Name: Benzene, 1-bromo-3-methyl-2-nitro-
IUPAC: 1-bromo-3-methyl-2-nitrobenzene
Englischer Name: 3-BROMO-2-NITROTOLUENE
Summenformel: C7H6BrNO2
Molmasse: 216.03

Namen und Synonyme

52414-97-8Benzene, 1-bromo-3-methyl-2-nitro-DTXSID10200433RefChem:323655DTXCID101229243-Bromo-2-nitrotoluene1-bromo-3-methyl-2-nitrobenzene6-bromo-2-methyl-1-nitrobenzeneMFCD026736311-bromo-3-methyl-2-nitro-benzenebromonitrotolueneSCHEMBL1496075

Weitere Namen anzeigen

3-bromo-2-nitrobenzene2-Nitro-3-Bromo Toluene3-BROMO-2-NITROTOLUENE 98%3-Bromo-2-nitrotoluene,98%3-BROMO-2-NITROTOLUENE,97% min

3-Bromo-2-nitrotoluene, 97%SCHEMBL16956318SCHEMBL21708107SCHEMBL28450045SCHEMBL29410575XDKMDDOCVPNVMB-UHFFFAOYSA-NCL8954GEO-00529

Datenbank-Bezeichner

CAS: 52414-97-8
PubChem CID: 142929
DTXSID: DTXSID10200433
EC Number: 671-733-7
Nikkaji: J2.550.213B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 45,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 157

Physikochemische Eigenschaften

Schmelzpunkt: 25 · 25-29 °C (lit.)
Siedepunkt: 267 ℃ · 267℃
Dichte: 1.612 g/mL · 1.612 g/mL at 25 °C (lit.)
Brechungsindex: 1.612 · 1.6120 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Wichte: 1.612 · 1.612
InChI: 1S/C7H6BrNO2/c1-5-3-2-4-6(8)7(5)9(10)11/h2-4H,1H3
InChIKey: XDKMDDOCVPNVMB-UHFFFAOYSA-N
SMILES: Cc1cccc(Br)c1[N+]([O-])=O
CAS Datenbank: 52414 · 52414-97-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (66.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (66.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): 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, P317, 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 3 reports by companies from 3 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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)；Acute Tox. 4 (66.7%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (66.7%)；STOT SE 3 (100%)