2-Chloro-4-iodoaniline (HCID 282930)

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 properties

XLogP: 2.5
Topological polar surface area: 26 Å²
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: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS06
Signal word: Danger
Hazard statements: 301 · H301-H315-H318-H335
Precautionary statements: 280 · P280-P301+P310+P330-P302+P352-P305+P351+P338+P310
target organs: Respiratory system
PPE: 2 · Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
Hazard Codes: T,N,Xi,Xn
Risk Statements: 25 · 25-37/38-41-51/53-36/37/38-20/21/22
Safety Statements: 26 · 26-36/37-45-60-61-36/37/39
RIDADR: 2811 · UN 2811 6.1/PG 3
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29214200 · 29214200
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 OralAquatic · Acute Tox. 3 OralAquatic Chronic 2Eye Dam. 1Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

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
Hazard statements: H301-H315-H318-H335
Hazard Classifications: Acute Tox. 3 OralAquatic Chronic 2Eye Dam. 1Skin Irrit. 2STOT SE 3
Precautionary statements: P280-P301+P310+P330-P302+P352-P305+P351+P338+P310

Chemistry & industry

Applications · 1 item

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.