4-Iodo-o-toluidine
Basic information
- CAS
13194-68-8- Standard SMILES
Cc1cc(I)ccc1N- InChIKey
BGKLFAQCHHCZRZ-UHFFFAOYSA-N- Molecular formula
- C7H8IN
- Average molar mass
- 233.05 g/mol
- Monoisotopic mass
- 232.97015
Names & identifiers
- Preferred name
- 4-Iodo-o-toluidine
- IUPAC
- 4-iodo-2-methylaniline
- English name
- 4-Iodo-2-methylaniline
- Molecular formula
- C7H8IN
- Molecular weight
- 233.05
Names & synonyms
4-Iodo-2-methylaniline13194-68-84-iodo-2-methylbenzenamine4-Iodo-o-toluidineEINECS 236-154-2DTXSID50157270NSC 60731RefChem:524233DTXCID5079761236-154-2InChI=1/C7H8IN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H2-Amino-5-iodotoluene
Show more names
AURORA 11264-Iodo-2-methyLBUTTPARK 24\04-61AKOS BBS-000079534-iodo-2-methylanil4-Iodo-2-MethylalinineAniline, 4-iodo-2-methyl-
Benzenamine, 4-iodo-2-methyl-2-methyl-4-iodoanilineMFCD000252994-iodo-2-methylphenylamineNSC-60731EN300-17571(4-iodo-2-methylphenyl)amine4-iodo-2-methyl-aniline
Database identifiers
- CAS
13194-68-8- PubChem CID
- 83221
- DTXSID
DTXSID50157270- UNII
- A5H7S58H7W
- EC Number
- 236-154-2
- Nikkaji
- J213.740B
Properties
Computed structural properties
- XLogP
- 2
- 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
- Melting point
- 86 · 86-89 °C (lit.)
- Boiling point
- 278.4 · 278.4±28.0 °C(Predicted)
- Density
- 1.791 · 1.791±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 3.66 · 3.66±0.10(Predicted)
- color
- Purple to Dark purple to Dark red
- Sensitive
- Light Sensitive
- BRN
- 2353618 · 2353618
- InChI
- InChI=1S/C7H8IN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3
- InChIKey
- BGKLFAQCHHCZRZ-UHFFFAOYSA-N
- SMILES
- C1(N)=CC=C(I)C=C1C
- CAS DataBase Reference
- 13194 · 13194-68-8(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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 58 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 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- 2811
- hs_code
- 29214300
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS06
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-36-26,36/37/39
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302-H312-H315-H319-H332-H335-H331
Chemistry & industry
Applications
Uses4-IODO-2-METHYLANILINE serves as a starting material for synthesizing 2,8-difluoro-4,10-dimethyl-6H,12H-5,11-methanodibenzo[b,f]diazocine via reaction with paraformaldehyde, and is employed in various other synthetic routes[3][4].
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
39 records
Compound notes
Loading…