Methyl 3-iodobenzoate

HCID 69258

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Basic information

CAS: 618-91-7
Standard SMILES: COC(=O)c1cccc(I)c1
InChIKey: NPXOIGSBRLCOSD-UHFFFAOYSA-N
Molecular formula: C8H7IO2
Average molar mass: 262.04 g/mol
Monoisotopic mass: 261.94907746

Names & identifiers

Preferred name: Methyl 3-iodobenzoate
IUPAC: methyl 3-iodobenzoate
English name: Methyl 3-iodobenzoate
Molecular formula: C8H7IO2
Molecular weight: 262.04

Names & synonyms

Methyl 3-iodobenzoateBenzoic acid, 3-iodo-, methyl esterEINECS 210-570-4NSC 34639DTXSID1060689RefChem:157498DTXCID9043140210-570-4NPXOIGSBRLCOSD-UHFFFAOYSA-N618-91-7Methyl m-iodobenzoate3-Iodomethylbenzoate

Show more names

RARECHEM AL BF 0709Mehtyl-3-iodobenzoate2-iodo-3-methylbenzoateMETHYL 3-IODOBENZOATE, 98+%Methyl 3-Iodobenzoate, 97+%3-iodo-benzoicacimethylester

m-iodobenzoic acid methyl ester3-iodobenzoic acid methyl esterBenzoic acid, m-iodo-, methyl esterMFCD00061093methyl-m-iodobenzoateMethyl3-iodobenzoateNSC-34639methyl-3-iodobenzoate

Database identifiers

CAS: 618-91-7
PubChem CID: 69258
DTXSID: DTXSID1060689
UNII: CSC7QU45T9
EC Number: 210-570-4
Nikkaji: J96.151E

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 147

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 46 · 46-50 °C
Boiling point: 277 °C · 277°C (rough estimate)
Density: 1.7835 · 1.7835 (estimate)
storage temp.: 2 · Keep in dark place,Inert atmosphere,2-8°C
form: solid
color: Yellow-brown
InChI: 1S/C8H7IO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3
InChIKey: NPXOIGSBRLCOSD-UHFFFAOYSA-N
SMILES: COC(=O)c1cccc(I)c1
CAS DataBase Reference: 618 · 618-91-7(CAS DataBase Reference)
FDA UNII: 7 QU45T9 · CSC7QU45T9
NIST Chemistry Reference: 3 · Benzoic acid, 3-iodo-, methyl ester(618-91-7)
EPA Substance Registry System: 3 · Benzoic acid, 3-iodo-, methyl ester (618-91-7)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 318 · H318
Precautionary statements: 280 · P280-P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,N
Risk Statements: 41 · 41-51/53
Safety Statements: 53 · 53-26-39-61
RIDADR: 3077 · 3077
WGK Germany: 2 · 2
TSCA: TSCA listed
HazardClass: IRRITANT
PackingGroup: Ⅲ
HS Code: 29163900 · 29163900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 1 · Eye Dam. 1