CAS 82998-57-0 3-Iodo-4-methylbenzoic acid (HCID 621640)

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Basic information

CAS: 82998-57-0
Standard SMILES: Cc1ccc(C(=O)O)cc1I
InChIKey: LDDHMKANNXWUAK-UHFFFAOYSA-N
Molecular formula: C8H7IO2
Average molar mass: 262.04 g/mol

Names & identifiers

Preferred name: 3-Iodo-4-methylbenzoic acid
IUPAC: 3-iodo-4-methylbenzoic acid

Names & synonyms

3-Iodo-4-methylbenzoic acid82998-57-0RefChem:502690617-423-73-Iodo-p-toluic AcidMFCD000103923-Iodo-4-Methyl-Benzoic AcidAN-970/40920439STK019368PS-7355NCGC00320567-01EN300-68156

Show more names

Z239685220Benzoic acid, 3-iodo-4-methyl-3-iodo-4-MethylbenzoicacidBCP15174FT-0615914A203863-lodo-4-methylbenzoic acidA840481

Database identifiers

CAS: 82998-57-0
PubChem CID: 621640
UNII: VT5XC5P433
EC Number: 617-423-7
Nikkaji: J267.460B

Properties

Computed structural propertiesFilling in

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

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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.