2-Bromo-4-nitrotoluene

HCID 82189

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Basic information

CAS: 7745-93-9
Standard SMILES: Cc1ccc([N+](=O)[O-])cc1Br
InChIKey: XFZFJQHXWJIBQV-UHFFFAOYSA-N
Molecular formula: C7H6BrNO2
Average molar mass: 216.03 g/mol
Monoisotopic mass: 214.95819053

Names & identifiers

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

Names & synonyms

2-Bromo-4-nitrotoluene7745-93-92-Bromo-1-methyl-4-nitrobenzeneBenzene, 2-bromo-1-methyl-4-nitro-EINECS 231-809-9XFZFJQHXWJIBQV-UHFFFAOYSA-DTXSID20228163NSC 402166RefChem:466612DTXCID40150654231-809-9InChI=1/C7H6BrNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3

Show more names

NOLA-0162-Bromo-4-nitrotoLTIMTEC-BB SBB0078432-Bromo-4-nirotoluene4-Nitro-2-bromotoluene2-Bromo-4-nitrotoluene,98%2-Bromo-4-nitrotoluene >

MFCD00007195Toluene, 2-bromo-4-nitro-1-Bromo-2-methyl-5-nitrobenzene2-bromo-1-methyl-4-nitro-benzene3-Bromo-4-methylnitrobenzene3-bromo-4-methyl nitrobenzene3-bromo-4-methyl-1-nitrobenzeneNSC402166

Database identifiers

CAS: 7745-93-9
PubChem CID: 82189
DTXSID: DTXSID20228163
EC Number: 231-809-9
Nikkaji: J208.129F

Properties

Computed structural properties

XLogP: 3.2
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

Experimental & physicochemical properties

SpringerMaterials PropertiesCrystal structure

Physicochemical properties

Melting point: 76 · 76-77 °C(lit.)
Boiling point: 175 °C · 175 °C / 38mmHg
Density: 1.6841 · 1.6841 (rough estimate)
refractive index: 1.612 · 1.6120 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Ether
form: powder to crystal
color: White to Brown
BRN: 1941232 · 1941232
CAS DataBase Reference: 7745 · 7745-93-9(CAS DataBase Reference)
NIST Chemistry Reference: 2 · Benzene, 2-bromo-1-methyl-4-nitro-(7745-93-9)
Symbol(GHS): 7 · GHS07,GHS06
Signal word: Warning
Hazard statements: 315 · H315-H319-H302-H301-H311-H335
Precautionary statements: 261 · P261-P301+P310a-P305+P351+P338-P405-P501a-P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501
Hazard Codes: Xn,Xi
Risk Statements: 22 · 22-36/37/38-20/21/22
Safety Statements: 36 · 36/37/39-26-22-24/25
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29049090 · 29049090
REACH Registrations: Inactive

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

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 49 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Status: No longer Valid Update: 03-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/27328

2-Bromo-4-nitrotoluene: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: 3
hs_code: 29049090
risk_code: 22-36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07,GHS06
hazard_code: Xn,Xi
safety_code: 36/37/39-26-22-24/25
hazard_class: IRRITANT
Hazard statements: H315-H319-H302-H301-H311-H335
REACH Registrations: Inactive
Precautionary statements: P261-P301+P310a-P305+P351+P338-P405-P501a-P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501