Basic information
- CAS
26260-02-6- Standard SMILES
O=Cc1ccccc1I- InChIKey
WWKKTHALZAYYAI-UHFFFAOYSA-N- Molecular formula
- C7H5IO
- Average molar mass
- 232.02 g/mol
- Monoisotopic mass
- 231.93851278
Names & identifiers
- Preferred name
- 2-Iodobenzaldehyde
- IUPAC
- 2-iodobenzaldehyde
- English name
- 2-IODOBENZALDEHYDE
- Molecular formula
- C7H5IO
- Molecular weight
- 232.02
Names & synonyms
2-iodobenzaldehyde26260-02-6Benzaldehyde, 2-iodo-ortho-IodobenzaldehydeDTXSID40180895RefChem:87674DTXCID80103386607-898-9InChI=1/C7H5IO/c8-7-4-2-1-3-6(7)5-9/h1-5MFCD00039570O-IODOBENZALDEHYDE2-iodo-benzaldehyde
Show more names
2-Iodobenzaldehyde 97%2-Iodobenzaldehyde,98%2-Iodobenzaldehyde o-Iodobenzaldehyde
2-Iodobenzaldehyde, 97%SCHEMBL97071GEO-01591AKOS000478332CS-W007846HY-W007846PB15618AC-28479
Database identifiers
- CAS
26260-02-6- PubChem CID
- 643439
- DTXSID
DTXSID40180895- EC Number
- 607-898-9
- Nikkaji
- J149.345K
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 103
Physicochemical properties
- Melting point
- 36 · 36-39 °C (lit.)
- Boiling point
- 129 °C · 129 °C (14 mmHg)
- Density
- 1.8576 · 1.8576 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C
- solubility
- soluble in Methanol
- form
- Low Melting Crystalline Mass or Powder
- color
- White to light beige
- Sensitive
- Light Sensitive
- BRN
- 1927296 · 1927296
- InChI
- InChI=1S/C7H5IO/c8-7-4-2-1-3-6(7)5-9/h1-5H
- InChIKey
- WWKKTHALZAYYAI-UHFFFAOYSA-N
- SMILES
- C(=O)C1=CC=CC=C1I
- CAS DataBase Reference
- 26260 · 26260-02-6(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29130000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- hazard_class
- IRRITANT, AIR SENSITIVE, KEEP COLD
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses2-Iodo-benzaldehyde is a very useful synthetic intermediate. It is halogenated Benzaldehyde (B119740) which is mainly used as a precursor to other organic compounds, such as pharmaceuticals, and plastic additives.
Uses2-Iodobenzaldehyde may be used as a reactant in the synthesis of the following heterocycles:2,3-diaryl-1-indenonesindolo[1,2-a]quinazolinesBaylis-Hillman (BH) adductsIt may also be used in preparing:5-phenylindazolo[3,2-b]quinazolin-7(5H)-one4-(3-iodophenyl)-2,2:6,2-terpyridinefluoren-9-one2-formyl-3′-methoxybiphenyl
General Description2-Iodobenzaldehyde (o-iodobenzaldehyde) is a 2-halobenzaldehyde derivative. Its crystals belong to the orthorhombic crystal system and P212121 space group.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
22 records
Compound notes
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