CAS 52548-14-8 2-Iodo-5-methylbenzoic acid (HCID 142941)

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Basic information

CAS: 52548-14-8
Standard SMILES: Cc1ccc(I)c(C(=O)O)c1
InChIKey: INGWGCDYAJKXKP-UHFFFAOYSA-N
Molecular formula: C8H7IO2
Average molar mass: 262.04 g/mol
Monoisotopic mass: 261.94907746

Names & identifiers

Preferred name: 2-Iodo-5-methylbenzoic acid
IUPAC: 2-iodo-5-methylbenzoic acid
English name: 2-Iodo-5-methylbenzoic acid
Molecular formula: C8H7IO2
Molecular weight: 262.04

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 158

Physicochemical properties

Melting point: 122 · 122-124°C
Boiling point: 321.4 · 321.4±30.0 °C(Predicted)
Density: 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)
form: solid
Appearance: White to off-white 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 DataBase Reference: 52548 · 52548-14-8(CAS DataBase Reference)
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335

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 40 reports by companies from 5 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

wgk: WGK 3
hs_code: 2916399090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: LIGHT SENSITIVE
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses2-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].