Basic information
- CAS
55289-35-5- Standard SMILES
Cc1c(Br)cccc1[N+](=O)[O-]- InChIKey
LYTNSGFSAXWBCA-UHFFFAOYSA-N- Molecular formula
- C7H6BrNO2
- Average molar mass
- 216.03 g/mol
- Monoisotopic mass
- 214.95819
Names & identifiers
- Preferred name
- 2-Bromo-6-nitrotoluene
- IUPAC
- 1-bromo-2-methyl-3-nitrobenzene
- English name
- 2-Bromo-6-nitrotoluene
- Molecular formula
- C7H6BrNO2
- Molecular weight
- 216.03
Names & synonyms
2-Bromo-6-nitrotoluene55289-35-56-Bromo-2-nitrotolueneBenzene, 1-bromo-2-methyl-3-nitro-EINECS 259-566-4Toluene, 2-bromo-6-nitro-DTXSID00203791RefChem:85818DTXCID30126282259-566-4InChI=1/C7H6BrNO2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,1HLYTNSGFSAXWBCA-UHFFFAOYSA-N
Show more names
2-Bromo-6-nitrotoL2-Bromo-6-Nitrotolune2-Bromo-6-nitrotoluene >2-BROMO-6-NITROTOLUENE 98+%2-Bromo-6-nitrotoluene, 95%2-methyi-3-nitrobromobenzene
1-Bromo-2-methyl-3-nitrobenzeneMFCD000097921-bromo-2-methyl-3-nitro-benzene3-bromo-2-methyl-1-nitrobenzene2-bromo-6-nitro toluene2-nitro-6-bromo-tolueneSCHEMBL160622orb2939943
Database identifiers
- CAS
55289-35-5- PubChem CID
- 123537
- DTXSID
DTXSID00203791- EC Number
- 259-566-4
- Nikkaji
- J236.410G
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 157
Experimental & physicochemical properties
Kovats Retention Index1345.8
Physicochemical properties
- Melting point
- 38 · 38-40 °C (lit.)
- Boiling point
- 143 °C/22 · 143 °C/22 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
- form
- Low Melting Solid
- color
- Slightly beige to brown
- BRN
- 2502581 · 2502581
- InChI
- InChI=1S/C7H6BrNO2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,1H3
- InChIKey
- LYTNSGFSAXWBCA-UHFFFAOYSA-N
- SMILES
- C1(Br)=CC=CC([N+]([O-])=O)=C1C
- CAS DataBase Reference
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (12.2%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (98%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (98%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.9%): 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 49 reports by companies from 9 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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (14.3%)；Acute Tox. 4 (12.2%)；Skin Irrit. 2 (98%)；Eye Irrit. 2 (98%)；STOT SE 3 (95.9%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- UN 2810 6.1/PG 1
- hs_code
- 29049090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39-24/25
Chemistry & industry
Applications
Uses2-Bromo-6-nitrotoluene has been used:as starting reagent in total synthesis of N-acetyl methyl ester of (±)-clavicipitic acidsin synthesis of carbazomadurin A, highly oxygenated neuronal cell protecting carbazole alkaloid
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
39 records
Compound notes
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