Methyl 3-iodo-4-methoxybenzoate

HCID 316980

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Basic information

CAS: 35387-93-0
Standard SMILES: COC(=O)c1ccc(OC)c(I)c1
InChIKey: GHNGBFHLUOJHKP-UHFFFAOYSA-N
Molecular formula: C9H9IO3
Average molar mass: 292.07 g/mol
Monoisotopic mass: 291.95964215

Names & identifiers

Preferred name: Methyl 3-iodo-4-methoxybenzoate
IUPAC: methyl 3-iodo-4-methoxybenzoate
English name: Methyl 3-iodo-4-methoxybenzoate
Molecular formula: C9H9IO3
Molecular weight: 292.07

Names & synonyms

Methyl 3-iodo-4-methoxybenzoate35387-93-0DTXSID70311852RefChem:1089417DTXCID702629763-Iodo-4-methoxy-benzoic acid methyl esterMFCD00052925METHYL3-IODO-4-METHOXYBENZOATEBenzoic acid, 3-iodo-4-methoxy-, methyl ester3-Iodo-4-methoxybenzoic Acid Methyl Estermethyl 3-iodo-4-methoxy-benzoateNSC246065

Show more names

AKOS 212-40Methyle3-iodo-4-methoxybenzoateMethyl3-Iodo-4-methoxybenzoate>3-IODO-4-METHOXYBENZOIC ACID METHYL ESTERJRH-04001, Methyl 3-iodo-4-methoxybenzoate, 97%3-Iodo-4-methoxybenzoic Acid Methyl Ester Methyl 3-Iodo-p-anisate 3-Iodo-p-anisic Acid Methyl Ester

Methyl 3-Iodo-p-anisateCBiol_000897SCHEMBL1171023SCHEMBL31704508Methyl-3-iodo-4-methoxybenzoateHMS1670K073-Iodo-p-anisic Acid Methyl EsterICCB4_000193

Database identifiers

CAS: 35387-93-0
PubChem CID: 316980
DTXSID: DTXSID70311852
Nikkaji: J1.124.215D

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 184

Physicochemical properties

Melting point: 92 · 92-95 °C (lit.)
Boiling point: 340.1 · 340.1±32.0 °C(Predicted)
Density: 1.684 · 1.684±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: Crystalline Powder
color: Off-white
Sensitive: Light Sensitive
BRN: 2692711 · 2692711
InChI: 1S/C9H9IO3/c1-12-8-4-3-6(5-7(8)10)9(11)13-2/h3-5H,1-2H3
InChIKey: GHNGBFHLUOJHKP-UHFFFAOYSA-N
SMILES: COC(=O)c1ccc(OC)c(I)c1
CAS DataBase Reference: 35387 · 35387-93-0(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 22 · 22-26-36/37/39-24/25
WGK Germany: 3 · 3
HS Code: 29189900 · 29189900
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29189900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 22-26-36/37/39-24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P301+P312-P302+P352-P304+P340-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesMethyl 3-iodo-4-methoxybenzoate (1,3-Dimethyl-1H-pyrazol-5-amine) may be used in the preparation of:methyl 3-[3-(N,N-dimethylamino)prop-1-ynyl]-4-methoxybenzoate3,4,5,2′-tetramethoxybiphenyl5-propyl-3-ol-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine