Basic information
- CAS
55289-36-6- Standard SMILES
Cc1c(N)cccc1Br- InChIKey
IILVSKMKMOJHMA-UHFFFAOYSA-N- Molecular formula
- C7H8BrN
- Average molar mass
- 186.05 g/mol
- Monoisotopic mass
- 184.98401136
Names & identifiers
- Preferred name
- 3-Bromo-o-toluidine
- IUPAC
- 3-bromo-2-methylaniline
- English name
- 3-Bromo-2-methylaniline
- Molecular formula
- C7H8BrN
- Molecular weight
- 186.05
Names & synonyms
3-Bromo-2-methylaniline55289-36-63-Bromo-o-toluidine3-bromo-2-methylbenzenamineVM496N698A1-bromo-2-methyl-3-aminobenzeneEINECS 259-568-5DTXSID60203792RefChem:499287DTXCID90126283259-568-52-Amino-6-bromotoluene
Show more names
3-Bromo-2-toluidine3-Bromo-2-methylanil3-Bromo-2-methylanilin2-bromo-diaminotoluene2-methyl-3-bronoaniline
Benzenamine, 3-bromo-2-methyl-2-bromo-6-aminotolueneMFCD000515793-bromo-2-methyl-aniline3-bromo-2-methyl-phenylamine2-methyl-3-bromo-aniline3-bromo-2-methylphenylamineSCHEMBL147057
Database identifiers
- CAS
55289-36-6- PubChem CID
- 123538
- DTXSID
DTXSID60203792- UNII
- VM496N698A
- EC Number
- 259-568-5
- Nikkaji
- J266.961G
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 94.9
Physicochemical properties
- Boiling point
- 248 °C · 248 °C (lit.)
- Density
- 1.51 g/mL · 1.51 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.619(lit.)
- Flash point
- 230 °F · 230 °F
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- pka
- 3.38 · 3.38±0.10(Predicted)
- form
- Liquid
- color
- Clear colorless to yellow to pale brown
- Sensitive
- Light Sensitive
- BRN
- 2354213 · 2354213
- InChI
- InChI=1S/C7H8BrN/c1-5-6(8)3-2-4-7(5)9/h2-4H,9H2,1H3
- InChIKey
- IILVSKMKMOJHMA-UHFFFAOYSA-N
- SMILES
- C1(N)=CC=CC(Br)=C1C
- CAS DataBase Reference
- 55289 · 55289-36-6(CAS DataBase Reference)
- FDA UNII
- 496 N698A · VM496N698A
- NIST Chemistry Reference
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (10.4%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (10.4%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- 2810
- hs_code
- 29214300
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Harmful/Irritant
- safety_code
- 26-36
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312-H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemistry & industry
Applications
Uses3-Bromo-2-methylaniline may be used in the preparation of :3,4-dibromo-2-methylanilineracemic 3,9-dibromo-4,10-dimethyl-6H,12H,5,11-methanodibenzodiazocine, a racemic derivative of Trger′s base4-bromo-1H-indazole
General Description3-Bromo-2-methylaniline is a 3-halo-2-methylaniline derivative.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
118 records
Compound notes
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