Basic information
- CAS
3119-15-1- Standard SMILES
Nc1c(I)cc(I)c(C(=O)O)c1I- InChIKey
QMQFFHSJUJDRPG-UHFFFAOYSA-N- Molecular formula
- C7H4I3NO2
- Average molar mass
- 514.83 g/mol
- Monoisotopic mass
- 514.7376
Names & identifiers
- Preferred name
- 3-Amino-2,4,6-triiodobenzoic acid
- IUPAC
- 3-amino-2,4,6-triiodobenzoic acid
- English name
- 3-Amino-2,4,6-triiodobenzoic acid
- Molecular formula
- C7H4I3NO2
- Molecular weight
- 514.83
Names & synonyms
Show more names
Database identifiers
- CAS
3119-15-1- PubChem CID
- 18387
- DTXSID
DTXSID60185120- UNII
- 99H77D8MTD
- EC Number
- 221-493-0
- Nikkaji
- J76.318G
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 214
Physicochemical properties
- Melting point
- 196 · 196-199 °C
- Boiling point
- 478.9 · 478.9±45.0 °C(Predicted)
- Density
- 2.7479 · 2.7479 (estimate)
- vapor pressure
- 0.001 Pa · 0.001Pa at 25℃
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- pka
- 1.5 · 1.50±0.10(Predicted)
- color
- Crystals
- Water Solubility
- Insoluble in water.
- Major Application
- pharmaceutical (small molecule)
- InChI
- 1S/C7H4I3NO2/c8-2-1-3(9)6(11)5(10)4(2)7(12)13/h1H,11H2,(H,12,13)
- InChIKey
- QMQFFHSJUJDRPG-UHFFFAOYSA-N
- SMILES
- Nc1c(I)cc(I)c(C(O)=O)c1I
- LogP
- -1.43 · -1.43-3.31 at 25℃ and pH1-9
- Dissociation constant
- 2.7 · 2.7-2.9
- CAS DataBase Reference
- 3119 · 3119-15-1(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 99 H77D8MTD · 99H77D8MTD
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
- Hazard Codes
- Xn
- Risk Statements
- 36 · 36/37/38-22-20/21/22
- Safety Statements
- 36 · 36/37/39-26-37/39
- WGK Germany
- 3 · WGK 3
- RTECS
- 3349000 · DG3349000
- HazardClass
- IRRITANT
- HS Code
- 2922493800 · 2922493800
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 · Eye Irrit. 2
- Toxicity
- 50 unr-rat: · LD50 unr-rat: 1450 mg/kg JAPMA8 42,721,53
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (60.9%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (55.1%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (60.9%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (55.1%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (60.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 69 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory information
Safety data
- wgk
- WGK 3
- rtecs
- DG3349000
- hs_code
- 2922493800
- Toxicity
- LD50 unr-rat: 1450 mg/kg JAPMA8 42,721,53
- risk_code
- 36/37/38-22-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36/37/39-26-37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302+H312+H332-H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2
- Precautionary statements
- P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Applications
Uses3-Amino-2,4,6-triiodobenzoic acid is used to prepare polymeric hydrogel based particles used in vascular embolization. It can be used in agrochemical, pharmaceutical and dyestuff field.
Upstream & downstream products
Upstream raw materials
Suppliers72 total
Related reactions
Compound notes
Loading…