CAS 60956-26-5 4-Bromo-2-nitrotoluene (HCID 123546)

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Basic information

CAS: 60956-26-5
Standard SMILES: Cc1ccc(Br)cc1[N+](=O)[O-]
InChIKey: KZNXALJXBRSMFL-UHFFFAOYSA-N
Molecular formula: C7H6BrNO2
Average molar mass: 216.03 g/mol
Monoisotopic mass: 214.95819

Names & identifiers

Preferred name: 4-Bromo-2-nitrotoluene
IUPAC: 4-bromo-1-methyl-2-nitrobenzene
English name: 4-Bromo-2-nitrotoluene
Molecular formula: C7H6BrNO2
Molecular weight: 216.03

Names & synonyms

4-Bromo-2-nitrotoluene60956-26-54-bromo-1-methyl-2-nitrobenzeneEINECS 262-536-3DTXSID10209784RefChem:519787DTXCID60132275262-536-34-bromo-1-methyl-2-nitro-benzeneMFCD00041243Benzene, 4-bromo-1-methyl-2-nitro-2-nitro-4-bromotoluene

Show more names

4-Bromo-2-nitrotoL4-Bromo-2-nitrotolune2-nitro-4-broMotoluol4-Bromo-2-NitreotolueneBROMO(4-)-2-NITROTOLUENE4-BROMO-2-NITROTOLUENE 99%

4-bromo-6-nitrotoluene5-Bromo-2-methylnitrobenzene1-methyl-2-nitro-4-bromobenzene4-brom-2-nitrotoluolMaybridge1_0020724-bromo-2-nitro-tolueneSCHEMBL375669orb2940056

Database identifiers

CAS: 60956-26-5
PubChem CID: 123546
DTXSID: DTXSID10209784
EC Number: 262-536-3
Nikkaji: J268.360A

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 157

Physicochemical properties

Melting point: 45 · 45-48 °C (lit.)
Boiling point: 130 °C/12 · 130 °C/12 mmHg (lit.)
Density: 1.6841 · 1.6841 (rough estimate)
refractive index: 1.612 · 1.6120 (estimate)
Flash point: 110 °C · >110°C
storage temp.: Sealed in dry,Room Temperature
solubility: water: insoluble(lit.)
form: Crystals or Crystalline Powder
color: Yellow to light orange
Water Solubility: insoluble
BRN: 2328190 · 2328190
InChI: InChI=1S/C7H6BrNO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H3
InChIKey: KZNXALJXBRSMFL-UHFFFAOYSA-N
SMILES: C1(C)=CC=C(Br)C=C1[N+]([O-])=O
CAS DataBase Reference: 60956 · 60956-26-5(CAS DataBase Reference)

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29039990
risk_code: 36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36-36/37/39-22
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses4-Bromo-2-nitrotoluene may be used as a starting material in the synthesis of the following:4-bromo-2-nitrobenzylidene4-bromo-2-nitrobenzaldehyde4-bromo-2-chlorotoluene4-bromo-2-nitrobenzoic acid by oxidation6-bromoindole by Batcho-Leimgruber indole synthesis3-(4-bromo-2-nitrophenyl)-2-[2-(tert-butyldimethylsilanyloxy)ethyl]-N-(2,4-dichloro-6-iodophenyl)-N-methoxymethylacrylamide

General Description4-Bromo-2-nitrotoluene is a nitrotoluene derivative. It can be synthesized by the regioselective bromination of o-nitrotoluene.