2-Iodo-6-methylbenzoic acid

HCID 9856531

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Basic information

CAS: 54811-50-6
Standard SMILES: Cc1cccc(I)c1C(=O)O
InChIKey: LLVYMVJLXNNRND-UHFFFAOYSA-N
Molecular formula: C8H7IO2
Average molar mass: 262.04 g/mol
Monoisotopic mass: 261.94907746

Names & identifiers

Preferred name: 2-Iodo-6-methylbenzoic acid
IUPAC: 2-iodo-6-methylbenzoic acid
English name: 2-IODO-6-METHYLBENZOIC ACID
Molecular formula: C8H7IO2
Molecular weight: 262.04

Names & synonyms

2-IODO-6-METHYLBENZOIC ACID54811-50-6DTXSID50431880RefChem:262229DTXCID80382710866-843-92-iodo-6-methyl-benzoic AcidBenzoic acid, 2-iodo-6-methyl-MFCD01310823BENZOIC ACID,2-IODO-6-METHYL-6-methyl-2-iodobenzoic acidSCHEMBL936574

Show more names

6-Iodo-o-toluic acid, 2-Carboxy-3-iodotoluene

2-iodo-6-methyl benzoic acidLLVYMVJLXNNRND-UHFFFAOYSA-N2-IODO-6-METHYLBENZOICACIDBUTTPARK 148\07-14AKOS017547741FI67735AS-41756SY139704

Database identifiers

CAS: 54811-50-6
PubChem CID: 9856531
DTXSID: DTXSID50431880
EC Number: 866-843-9
Nikkaji: J1.245.211J

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

Boiling point: 322.3 · 322.3±30.0 °C(Predicted)
Density: 1.867 · 1.867±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer, Under inert atmosphere
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
pka: 2.57 · 2.57±0.31(Predicted)
color: Pale Beige to Beige
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.