Basic information
- CAS
824-42-0- Standard SMILES
Cc1cccc(C=O)c1O- InChIKey
IPPQNXSAJZOTJZ-UHFFFAOYSA-N- Molecular formula
- C8H8O2
- Average molar mass
- 136.15 g/mol
- Monoisotopic mass
- 136.0524295
Overview
3-methylsalicylaldehyde is a member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen ortho- to the hydroxy group is substituted by a methyl group. It is a member of benzaldehydes and a member of phenols. It is functionally related to a salicylaldehyde.
Names & identifiers
- Preferred name
- 3-Methylsalicylaldehyde
- IUPAC
- 2-hydroxy-3-methylbenzaldehyde
- English name
- 2-Hydroxy-3-methylbenzaldehyde
- Molecular formula
- C8H8O2
- Molecular weight
- 136.15
Names & synonyms
2-Hydroxy-3-methylbenzaldehyde3-Methylsalicylaldehyde824-42-03-methyl-2-hydroxybenzaldehyde3-methylsalicylic aldehydeCHEBI:20110DTXSID40335060RefChem:504356DTXCID40286149628-580-62-hydroxy-3-methyl-benzaldehyde2,3-Cresotaldehyde
Show more names
Methylate 153-Methylsalicylaldehyde>2-Hydroxy-3-methylbenzaldehyde2-Hydroxy-3-Methylbenzaldehyde 98%2-hydroxy-3-methylbenzenemethylaldehyde2,3-Cresotaldehyde, 2-Hydroxy-3-methylbenzaldehyde2,3-Cresotaldehyde, 2-Hydroxy-3-methylbenzaldehyde, 3-Methylsalicylaldehyde
MFCD00040798Benzaldehyde, 2-hydroxy-3-methyl-2-Hydroxy-3-methyl benzaldehydeBenzaldehyde, hydroxy-3-methyl-2,3-Cresotaldehyde (6CI,7CI,8CI); 2-Hydroxy-3-methylbenzaldehyde; 2-Hydroxy-m-tolualdehyde; 3-Methyl-2-hydroxybenzaldehyde; 3-Methylsalicylaldehyde; o-Homosalicylaldehydeo-Homosalicylaldehyde2-Hydroxy-m-tolualdehydebmse000843
Database identifiers
- CAS
824-42-0
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 122
Physicochemical properties
- Melting point
- 17 °C · 17°C(lit.)
- Boiling point
- 204 °C/730 · 204 °C/730 mmHg (lit.)
- Density
- 1.123 g/mL · 1.123 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.564(lit.)
- Flash point
- 190 °F · 190 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Liquid
- pka
- 8.52 · 8.52±0.10(Predicted)
- color
- Clear pale yellow to orange
- BRN
- 1099377 · 1099377
- InChI
- InChI=1S/C8H8O2/c1-6-3-2-4-7(5-9)8(6)10/h2-5,10H,1H3
- InChIKey
- IPPQNXSAJZOTJZ-UHFFFAOYSA-N
- SMILES
- C(=O)C1=CC=CC(C)=C1O
- CAS DataBase Reference
- 824 · 824-42-0(CAS DataBase Reference)
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 42 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
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- NA 1993 / PGIII
- hs_code
- 29124990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 10 - Combustible liquids
- 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-Hydroxy-3-methylbenzaldehyde could be a useful antitumor and antiproliferative agent.
Upstream & downstream products
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Related reactions
42 records
Compound notes
Loading…