2-Bromo-3-nitrotoluene

HCID 231828CAS 41085-43-2
Substructure searchFind similar structures

Basic information

Standard SMILES
Cc1cccc([N+](=O)[O-])c1Br
InChIKey
GCAAVRIWNMTOKB-UHFFFAOYSA-N
Molecular formula
C7H6BrNO2
Average molar mass
216.03 g/mol
Monoisotopic mass
214.95819053

Names & identifiers

Preferred name
2-Bromo-3-nitrotoluene
IUPAC
2-bromo-1-methyl-3-nitrobenzene
English name
2-Bromo-3-nitrotoluene
Molecular formula
C7H6BrNO2
Molecular weight
216.03

Names & synonyms

2-Bromo-3-nitrotolueneDTXSID30282877RefChem:466349DTXCID80234028628-326-441085-43-22-Bromo-1-methyl-3-nitrobenzeneMFCD00134555Benzene, 2-bromo-1-methyl-3-nitro-NSC285842-Bromo-3-nitrotoluene, 99%STR06977
Show more names
2-Bromo-3-nitrotoL2-Chloro-3-nitrotoluenem2-Bromo-3-nitrotoluene >2-Bromo-3-nitrotoluene,98%2-Bromo-3-methylnitrobenzene2-BroMo-3-nitrotoluene, 95+%2 - broMine - 3 - nitrotoluene1-Bromo-2-methyl-6-nitrobenzene
2-Bromo-1-methyl-3-nitrobenzene #AKOS005145632CS-W002413AC-9442BP-12606B3712EN300-180441AJ-797/43492802

Database identifiers

CAS
41085-43-2
PubChem CID
231828
DTXSID
DTXSID30282877
EC Number
628-326-4
Nikkaji
J1.257.062G

Properties

Computed structural properties

XLogP
2.8
Topological polar surface area
45.8 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
0
Heavy atoms
11

Physicochemical properties

Melting point
38 · 38-41 °C (lit.)
Boiling point
135 · 135-136 °C/8 mmHg (lit.)
Density
0.803 g/mL · 0.803 g/mL at 25 °C (lit.)
refractive index
1.612 · 1.6120 (estimate)
Flash point
230 °F · >230 °F
storage temp.
Sealed in dry,Room Temperature

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (95.5%): 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 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (95.5%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
hs_code
29049090
risk_code
20/21/22-36/37/38
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications

Uses2-Bromo-3-nitrotoluene may be used in the preparation of unsymmetrical dimethyl dinitro biphenyl, via Ullmann reaction. It may be used as starting material in the synthesis of 10-methylfluoranthene.

General DescriptionCrystal structure of 2-bromo-3-nitrotoluene has been studied and the dihedral angle between the nitro group and the phenyl ring is reported to be 54.1(4)°.

Upstream & downstream products

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海策嵘生物科技有限公司[email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]

Related reactions

31 records
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Linked notes

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