Methyl 3-iodo-4-methylbenzoate

HCID 13614033

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Basic information

CAS: 90347-66-3
Standard SMILES: COC(=O)c1ccc(C)c(I)c1
InChIKey: NKMHAOTZPFVSPC-UHFFFAOYSA-N
Molecular formula: C9H9IO2
Average molar mass: 276.07 g/mol
Monoisotopic mass: 275.96472753

Names & identifiers

Preferred name: Methyl 3-iodo-4-methylbenzoate
IUPAC: methyl 3-iodo-4-methylbenzoate
English name: Methyl 3-iodo-4-methylbenzoate
Molecular formula: C9H9IO2
Molecular weight: 276.07

Names & synonyms

METHYL 3-IODO-4-METHYLBENZOATE90347-66-3DTXSID80545045RefChem:355061DTXCID40495830680-935-43-Iodo-4-methylbenzoic acid methyl esterMFCD00230583Methyl 3-iodo-p-toluateBenzoic acid, 3-iodo-4-methyl-, methyl ester8WLV4P4HCA3-Jod-4-methylbenzoesauremethylester

Show more names

3-Iodo-4-methyLMETHYL 3-IODO-4-METH3-IODO-4-METHYLBENZOATEMETHYLMethyl3-Iodo-4-methylbenzoate>3-Iodo-p-toluic Acid Methyl EsterMethyl 3-iodo-4-methylbenzoate 98%

AKOS015852340SY0122673-iodo-4-methyl-benzoic acid methyl esterMethyl 3-Iodo-4-Methyl-BenzoateMETHYL3-IODO-4-METHYLBENZOATEMethyl-3-Iodo-4-Methylbenzoate2-Iodo-4-(methoxycarbonyl)tolueneFT-0655859

Database identifiers

CAS: 90347-66-3
PubChem CID: 13614033
DTXSID: DTXSID80545045
UNII: 8WLV4P4HCA
EC Number: 680-935-4
Nikkaji: J1.759.290D

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 170

Physicochemical properties

Boiling point: 302.9 · 302.9±30.0 °C(Predicted)
Density: 1.666 · 1.666±0.06 g/cm3(Predicted)
refractive index: 1.5975 · 1.5975
storage temp.: 2 · 2-8°C(protect from light)
form: powder to lump to clear liquid
color: White or Colorless to Yellow
Water Solubility: Not miscible or difficult to mix with water.
Sensitive: Light Sensitive
InChI: InChI=1S/C9H9IO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,1-2H3
InChIKey: NKMHAOTZPFVSPC-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(C)C(I)=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280a-P305+P351+P338-P321-P332+P313-P337+P313
Hazard Codes: Xi
Hazard Note: Irritant
HS Code: 2916399090 · 2916399090

Safety & regulation

GHS classification

GHS Classification · 4 items

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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2916399090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
Hazard statements: H315-H319
Precautionary statements: P264-P280a-P305+P351+P338-P321-P332+P313-P337+P313

Chemistry & industry

Applications · 1 item

UsesMethyl 3-Iodo-4-methylbenzoate is used as a reagent in the synthesis of [(pyrazolo[1,5-a]pyridmidinyl)ethynyl]benzamides as selective discoidin domain receptor 1 (DDR1) inhibitors. Also used as a reagent in the preparation of orally bioavailable GZD824 targeting Breakpoint Cluster Region-Abelson (Bcr-Abl) kinase and overcoming antitumor drug resistance.