Benzoic acid, 2,4,6-triiodo-
Basic information
- CAS
2012-31-9- Standard SMILES
O=C(O)c1c(I)cc(I)cc1I- InChIKey
CRVYPNHLIAWRNV-UHFFFAOYSA-N- Molecular formula
- C7H3I3O2
- Average molar mass
- 499.81 g/mol
- Monoisotopic mass
- 499.7267
Names & identifiers
- Preferred name
- Benzoic acid, 2,4,6-triiodo-
- IUPAC
- 2,4,6-triiodobenzoic acid
- English name
- 2,4,6-Triiodobenzoic acid
- Molecular formula
- C7H3I3O2
- Molecular weight
- 499.81
Names & synonyms
2,4,6-Triiodobenzoic acidBENZOIC ACID, 2,4,6-TRIIODO-BRN 2103155DTXSID301739384-09-00-01045 (Beilstein Handbook Reference)RefChem:326543DTXCID60964292012-31-9MFCD01661996SCHEMBL2336086CRVYPNHLIAWRNV-UHFFFAOYSA-NSY463225
Database identifiers
- CAS
2012-31-9- PubChem CID
- 16196
- DTXSID
DTXSID30173938- EC Number
- 109-892-7
- Nikkaji
- J2.444.158J
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 173
Physicochemical properties
- Boiling point
- 454.2 · 454.2±45.0 °C(Predicted)
- Density
- 2.971 · 2.971±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- pka
- 1.34 · 1.34±0.10(Predicted)
- Major Application
- forensics and toxicologypharmaceutical (small molecule)
- InChI
- 1S/C7H3I3O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12)
- InChIKey
- CRVYPNHLIAWRNV-UHFFFAOYSA-N
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P301+P312+P330-P305+P351+P338-P337+P313
- target organs
- Respiratory system
- WGK Germany
- 3 · WGK 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 13 - Non Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P280-P301+P312+P330-P305+P351+P338-P337+P313
Chemistry & industry
Applications
Usesforensics and toxicologypharmaceutical (small molecule)
Suppliers
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Open inquiries
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Related reactions
1 records
Compound notes
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