4-Iod-o-toluidin

4-Iodo-o-toluidine

HCID 83221CAS 13194-68-8

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Grundinformationen

Standard-SMILES: Cc1cc(I)ccc1N
InChIKey: BGKLFAQCHHCZRZ-UHFFFAOYSA-N
Summenformel: C7H8IN
Durchschnittliche Molmasse: 233,05 g/mol
Monoisotopische Masse: 232,97015

Namen und Bezeichner

Bevorzugter Name: 4-Iodo-o-toluidine
IUPAC: 4-iodo-2-methylaniline
Lokaler Name: 4-Iod-o-toluidin
Englischer Name: 4-Iodo-2-methylaniline
Summenformel: C7H8IN
Molmasse: 233.05

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

CAS: 13194-68-8
PubChem CID: 83221
DTXSID: DTXSID50157270
UNII: A5H7S58H7W
EC Number: 236-154-2
Nikkaji: J213.740B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 26 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 9
Formalladung: 0
Komplexität: 94

Physikochemische Eigenschaften

Schmelzpunkt: 86 · 86-89 °C (lit.)
Siedepunkt: 278.4 · 278.4±28.0 °C(Predicted)
Dichte: 1.791 · 1.791±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 3.66 · 3.66±0.10(Predicted)
Farbe: Purple to Dark purple to Dark red
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 Datenbank: 13194 · 13194-68-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (98.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (98.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (96.6%): 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 58 reports by companies from 6 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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (98.3%)；Eye Irrit. 2 (98.3%)；Acute Tox. 4 (100%)；STOT SE 3 (96.6%)

Sicherheitsdaten

wgk: 3
ridadr: 2811
hs_code: 29214300
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36-26,36/37/39
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden4-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].