2-Chloro-4-iodoaniline
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Basic information
- CAS
42016-93-3- Standard SMILES
Nc1ccc(I)cc1Cl- InChIKey
MYDAOWXYGPEPJT-UHFFFAOYSA-N- Molecular formula
- C6H5ClIN
- Average molar mass
- 253.47 g/mol
- Monoisotopic mass
- 252.91552484
Names & identifiers
- Preferred name
- 2-Chloro-4-iodoaniline
- IUPAC
- 2-chloro-4-iodoaniline
- English name
- 2-Chloro-4-iodoaniline
- Molecular formula
- C6H5ClIN
- Molecular weight
- 253.47
Names & synonyms
2-Chloro-4-iodoanilineDTXSID40962158RefChem:469017DTXCID101389971628-520-942016-93-32-chloro-4-iodo-phenylamine2-chloro-4-iodo-anilineMFCD00025298CCRIS 9438Benzenamine, 2-chloro-4-iodo-NSC137040
Show more names
2-Chloro-4-iodoanili2-Chloro-4-iodoanilline2-Chloro-4-iodoaniline22-Chloro-4-iodoaniline 97%2-Chloro-4-iodoaniline >2-Chloro-4-iodoaniline,98%2-Chloro-4-iodo-benzenaMine
NSC 1370402-chloro-4-iodophenylamineSCHEMBL2199102-Chloro-4-iodoaniline, 97%STR06050STK345442AKOS000111245AC-3727
Database identifiers
- CAS
42016-93-3- PubChem CID
- 282930
- DTXSID
DTXSID40962158- EC Number
- 628-520-9
- Nikkaji
- J1.801.613C
Properties
Computed structural propertiesFilling in
- XLogP
- 2.5
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 99.1
Physicochemical properties
- Melting point
- 70 · 70-73 °C (lit.)
- Boiling point
- 281.7 · 281.7±25.0 °C(Predicted)
- Density
- 1.9011 · 1.9011 (estimate)
- storage temp.
- Refrigerated.
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 1.86 · 1.86±0.10(Predicted)
- form
- powder to crystal
- color
- Light yellow to Brown to Dark green
- Sensitive
- Light Sensitive
- BRN
- 2081106 · 2081106
- InChI
- 1S/C6H5ClIN/c7-5-3-4(8)1-2-6(5)9/h1-3H,9H2
- InChIKey
- MYDAOWXYGPEPJT-UHFFFAOYSA-N
- SMILES
- Nc1ccc(I)cc1Cl
- CAS DataBase Reference
- 42016 · 42016-93-3(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
Danger
H301 (87.2%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Not Classified
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (87.2%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 29214200
- risk_code
- 25-37/38-41-51/53-36/37/38-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06
- hazard_code
- T,N,Xi,Xn
- safety_code
- 26-36/37-45-60-61-36/37/39
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- target organs
- Respiratory system
Chemistry & industry
Applications
Uses2-Chloro-4-iodoaniline is a chemical compound that has been synthesized for use as a reagent. It has been used to produce the drug cobimetinib, which is used in the treatment of cancer. 2-Chloro-4-iodoaniline can be prepared by reaction of magnesium with 2-chloroacetaldehyde and nitric acid. This reagent is also useful for preparing Grignard reagents. 2-Chloro-4-iodoaniline can be used to deaminate ketones, nitrates, and chlorides in high yield. 2,4,6-trichlorophenylalanine is an organic compound that contains all three functional groups: a chloride group, a ketone group, and an amino group. The chlorinated carbon atom of the chloride group makes it a good nucleophile and electrophile.
Upstream & downstream products
Downstream products
Related reactions
61 records
Compound notes
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