3-Hydroxy-2-iodo-4-methoxybenzaldehyde
Basic information
- CAS
138490-94-5- Standard SMILES
COc1ccc(C=O)c(I)c1O- InChIKey
KLXKKFGRNPBWGM-UHFFFAOYSA-N- Molecular formula
- C8H7IO3
- Average molar mass
- 278.04 g/mol
- Monoisotopic mass
- 277.94399
Names & identifiers
- Preferred name
- 3-Hydroxy-2-iodo-4-methoxybenzaldehyde
- IUPAC
- 3-hydroxy-2-iodo-4-methoxybenzaldehyde
- English name
- 4-Formyl-2-hydroxy-3-iodoanisole
- Molecular formula
- C8H7IO3
- Molecular weight
- 278.05
Names & synonyms
3-Hydroxy-2-iodo-4-methoxybenzaldehyde138490-94-5DTXSID30460613RefChem:279781DTXCID20411432626-369-34-Formyl-2-hydroxy-3-iodoanisoleMFCD04129042Benzaldehyde, 3-hydroxy-2-iodo-4-methoxy-3-hydroxy-2-iodo-4-methoxy-benzaldehyde2-Iodoisovanillinstarbld0000960
Show more names
4-formyl-2-hydroxy-3-iodobenzenemethylether2-Iodoisovanillin, 4-Formyl-2-hydroxy-3-iodoanisole
SCHEMBL2721648SCHEMBL29361698AKOS000313186AS-47805SY287781DB-0632573-Hydroxy-2-iodo-4-methoxybenzaldehyde 97%CS-0328813
Database identifiers
- CAS
138490-94-5- PubChem CID
- 11265892
- DTXSID
DTXSID30460613- EC Number
- 626-369-3
- Nikkaji
- J1.484.200D
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 162
Physicochemical properties
- Melting point
- 167 · 167-174 °C
- Boiling point
- 304.8 · 304.8±42.0 °C(Predicted)
- Density
- 1.909 · 1.909±0.06 g/cm3(Predicted)
- pka
- 7.8 · 7.80±0.15(Predicted)
- form
- solid
- InChI
- 1S/C8H7IO3/c1-12-6-3-2-5(4-10)7(9)8(6)11/h2-4,11H,1H3
- InChIKey
- KLXKKFGRNPBWGM-UHFFFAOYSA-N
- SMILES
- COc1ccc(C=O)c(I)c1O
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
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
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 39 reports by companies from 2 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
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- 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
Related reactions
1 records
Compound notes
Loading…