Methyl 4-Iodo-3-methylbenzoate

HCID 231757CAS 5471-81-8

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Basic information

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

Names & identifiers

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

Names & synonyms

Methyl 4-Iodo-3-methylbenzoateDTXSID10282850RefChem:816486DTXCID60234001676-595-15471-81-84-Iodo-3-methylbenzoic Acid Methyl Ester4-Iodo-3-methylbenzoic acid methylMFCD02683863methyl 3-methyl-4-iodobenzoate4-Iodo-m-toluic acid, methyl esterAKOS015890338

Show more names

Methyl4-Iodo-3-methylbenzoate>4-IODO-M-TOLUIC ACID METHYL ESTER3-methyl-4-iodobenzoic acid methyl ester4-iodo-3-methyl-Benzoic acid methyl ester (9CI ACI)Benzoic acid, 4-iodo-3-methyl-, methyl ester (9CI, ACI)

4-iodo-3-methyl-benzoic acid methyl esterW13078methyl 4-iodo-3-methyl-benzoateMethyl 4-Iodo-m-toluatemethyl 3methyl-4-iodobenzoateBenzoic acid, 4-iodo-3-methyl-, methyl ester? Methyl 4-Iodo-3-methylbenzoate4-Iodo-m-toluic Acid Methyl Ester

Database identifiers

CAS: 5471-81-8
PubChem CID: 231757
DTXSID: DTXSID10282850
EC Number: 676-595-1
Nikkaji: J1.765.652J

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

Melting point: 59 · 59-62°C
Boiling point: 106 °C · 106 °C / 4mmHg
Density: 1.666 · 1.666±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Slightly soluble in methanol.
form: powder to crystal
color: White to Light yellow to Light orange
Sensitive: Light Sensitive
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25-37-26
Hazard Note: Harmful
HS Code: 29163990 · 29163990

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (16.7%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, 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.