2-Iodo-5-methylbenzoic acid

HCID 142941CAS 52548-14-8

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Grundinformationen

Standard-SMILES: Cc1ccc(I)c(C(=O)O)c1
InChIKey: INGWGCDYAJKXKP-UHFFFAOYSA-N
Summenformel: C8H7IO2
Durchschnittliche Molmasse: 262,04 g/mol
Monoisotopische Masse: 261,94907746

Namen und Bezeichner

Bevorzugter Name: 2-Iodo-5-methylbenzoic acid
IUPAC: 2-iodo-5-methylbenzoic acid
Englischer Name: 2-Iodo-5-methylbenzoic acid
Summenformel: C8H7IO2
Molmasse: 262.04

Namen und Synonyme

2-Iodo-5-methylbenzoic acid52548-14-8DTXSID30200536RefChem:473709DTXCID60123027610-860-45-Methyl-2-iodobenzoic acidBenzoic acid, 2-iodo-5-methyl-MFCD000797652-Iodo-5-methylbenzoicacidMaybridge3_0006572-Iodo-5-methyl-benzoic acid

Weitere Namen anzeigen

2-iodoyl-5-methylbenzoic acidBERM-001BUTTPARK 144\07-192-Iodo-5-methylbenzo3-Carboxy-4-iodotoluene2-Iodo-5-MethylbenzoicAciBenzoic acid,2-iodo-5-Methyl-2-IODO-5-METHYLBENZOIC ACID,97+%

2-IODO-5-methyl BENZOIC ACIDSCHEMBL1421936MK2N4FU3KV2-iodo-5--methyl-benzoic a2-iodo-5--methyl-benzoic acidSCHEMBL31695396INGWGCDYAJKXKP-UHFFFAOYSA-HMS1432N19

Datenbank-Bezeichner

CAS: 52548-14-8
PubChem CID: 142941
DTXSID: DTXSID30200536
UNII: MK2N4FU3KV
EC Number: 610-860-4
Nikkaji: J1.208.766G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 158

Physikochemische Eigenschaften

Schmelzpunkt: 122 · 122-124°C
Siedepunkt: 321.4 · 321.4±30.0 °C(Predicted)
Dichte: 1.867 · 1.867±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
pka: 2.93 · 2.93±0.10(Predicted)
Aggregatzustand: solid
InChI: InChI=1S/C8H7IO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: INGWGCDYAJKXKP-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(C)=CC=C1I
CAS Datenbank: 52548 · 52548-14-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 2916399090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: LIGHT SENSITIVE
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden2-Iodo-5-methylbenzoic acid serves as a precursor for the synthesis of 2-iodo-5-methyl-benzoic acid methyl ester via esterification with methanol and concentrated sulfuric acid[5].