CAS 21740-00-1 5-Bromo-2-iodobenzoic acid (HCID 302939)

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Basic information

CAS: 21740-00-1
Standard SMILES: O=C(O)c1cc(Br)ccc1I
InChIKey: IGBNDUKRHPTOBP-UHFFFAOYSA-N
Molecular formula: C7H4BrIO2
Average molar mass: 326.915 g/mol
Monoisotopic mass: 325.84393947

Names & identifiers

Preferred name: 5-Bromo-2-iodobenzoic acid
IUPAC: 5-Bromo-2-iodobenzoic acid
English name: 5-Bromo-2-iodobenzoic acid
Molecular formula: C7H4BrIO2
Molecular weight: 326.91

Names & synonyms

NSC 190696RARECHEM AL BO 08925-BROMO-2-IODOBENZOIC ACID5-Bromo-2-iodobenzoicAcid>Benzoic acid, 5-broMo-2-iodo-5-Bromo-2-iodobenzoic acid 97+%5-BroMo-2-iodobenzoic acid

Database identifiers

CAS: 21740-00-1
PubChem CID: 302939
DTXSID: DTXSID50307314
EC Number: 675-666-4
Nikkaji: J907.823A

Properties

Physicochemical properties

Melting point: 161 · 161-163°C
Boiling point: 133 · 133-134 °C(Press: 1 Torr)
Density: 2.331 · 2.331±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: Solid
pka: 2.47 · 2.47±0.10(Predicted)
color: White to Light yellow
Water Solubility: Slightly soluble in water.
Sensitive: Light Sensitive
InChI: InChI=1S/C7H4BrIO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
InChIKey: IGBNDUKRHPTOBP-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(Br)=CC=C1I
CAS DataBase Reference: 21740 · 21740-00-1(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
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
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
WGK Germany: 3 · 3