Basic information
- CAS
89459-38-1- Standard SMILES
O=C(O)c1ccc([N+](=O)[O-])cc1I- InChIKey
SQICTGFCQITYDT-UHFFFAOYSA-N- Molecular formula
- C7H4INO4
- Average molar mass
- 293.02 g/mol
- Monoisotopic mass
- 292.91850561
Names & identifiers
- Preferred name
- 2-Iodo-4-nitrobenzoic acid
- IUPAC
- 2-iodo-4-nitrobenzoic acid
- English name
- 2-Iodo-4-nitrobenzoic acid
- Molecular formula
- C7H4INO4
- Molecular weight
- 293.02
Names & synonyms
2-Iodo-4-nitrobenzoic acid89459-38-1DTXSID30332583RefChem:262202DTXCID20283676861-542-92-iodo-4-nitro-benzoic acidMFCD00956495C7H4INO42-Iodo-4-nitrobenzoicacidSCHEMBL1024380AKOS011761874
Show more names
Benzoic acid, 2-iodo-4-nitro-
2-Iodo-4-nitrobenzoic acid, AldrichCPRBP-20280BS-13865SY045928PDA45938STL450358DB-182291CS-0041123
Database identifiers
- CAS
89459-38-1- PubChem CID
- 458964
- DTXSID
DTXSID30332583- EC Number
- 861-542-9
- Nikkaji
- J2.117.595A
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 227
Physicochemical properties
- Melting point
- 142 °C · 142 °C
- Boiling point
- 402.8 · 402.8±35.0 °C(Predicted)
- Density
- 2.156 · 2.156±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C(protect from light)
- form
- solid
- pka
- 1.99 · 1.99±0.13(Predicted)
- Appearance
- Light yellow to yellow Solid
- InChI
- InChI=1S/C7H4INO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,(H,10,11)
- InChIKey
- SQICTGFCQITYDT-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=C([N+]([O-])=O)C=C1I
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-P305+P351+P338
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- WGK Germany
- 3 · WGK 3
- HS Code
- 2916399090 · 2916399090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, 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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- hs_code
- 2916399090
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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Related reactions
4 records
Compound notes
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