CAS 161531-51-7 2,4-Difluoro-5-iodobenzoic acid (HCID 11129795)

Substructure search Find similar structures

Basic information

CAS: 161531-51-7
Standard SMILES: O=C(O)c1cc(I)c(F)cc1F
InChIKey: OSBABFNFGBPWGL-UHFFFAOYSA-N
Molecular formula: C7H3F2IO2
Average molar mass: 284 g/mol
Monoisotopic mass: 283.91458378

Names & identifiers

Preferred name: 2,4-Difluoro-5-iodobenzoic acid
IUPAC: 2,4-difluoro-5-iodobenzoic acid
English name: 2,4-difluoro-5-iodobenzoic acid
Molecular formula: C7H3F2IO2
Molecular weight: 284

Names & synonyms

2,4-DIFLUORO-5-IODOBENZOIC ACID161531-51-7DTXSID40456325RefChem:246404DTXCID30407144695-851-3Benzoic acid, 2,4-difluoro-5-iodo-MFCD112265062,4-difluoro-5-iodo-benzoic AcidSCHEMBL1045113AKOS005255533PB47708

Show more names

2,4-Difluoro-5-iodobenzoicacid,97%

AMY88862,4-DIFLUORO-5-IODOBENBBL100847STL5546412,4-DIFLUORO-5-IODOBENZOICACIDDS-18325SY040810DB-064402

Database identifiers

CAS: 161531-51-7
PubChem CID: 11129795
DTXSID: DTXSID40456325
EC Number: 695-851-3
Nikkaji: J743.724B

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 188

Physicochemical properties

Melting point: 151 · 151-152℃
Boiling point: 318.9 · 318.9±42.0 °C(Predicted)
Density: 2.144 · 2.144±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
form: crystalline powder
pka: 2.86 · 2.86±0.10(Predicted)
color: White
Sensitive: Light Sensitive
InChI: InChI=1S/C7H3F2IO2/c8-4-2-5(9)6(10)1-3(4)7(11)12/h1-2H,(H,11,12)
InChIKey: OSBABFNFGBPWGL-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(I)=C(F)C=C1F
CAS DataBase Reference: 161531 · 161531-51-7
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301
Precautionary statements: 301 · P301+P310

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.