Basic information
- CAS
394-50-3- Standard SMILES
O=Cc1cccc(F)c1O- InChIKey
NWDHTEIVMDYWQJ-UHFFFAOYSA-N- Molecular formula
- C7H5FO2
- Average molar mass
- 140.11 g/mol
- Monoisotopic mass
- 140.02735756
Names & identifiers
- Preferred name
- 3-Fluorosalicylaldehyde
- IUPAC
- 3-fluoro-2-hydroxybenzaldehyde
- English name
- 3-Fluoro-2-hydroxybenzaldehyde
- Molecular formula
- C7H5FO2
- Molecular weight
- 140.11
Names & synonyms
3-Fluorosalicylaldehyde394-50-3DTXSID70343153RefChem:279546DTXCID30294233625-019-7NWDHTEIVMDYWQJ-UHFFFAOYSA-N3-Fluoro-2-hydroxybenzaldehydeMFCD000033193-fluoro-2-hydroxy-benzaldehyde3-Fluorosalicylaldehyde, 97%3-Fluoro-2-hydroxybenzaldehyde #
Show more names
3-Fluoro-2-hydroxybe3-fluorosalicyldadehyde1-Fluoro-6-formylphenol3-Fluorosalicylaldehyde>3-Fluorosalicylaldehyde,98%3-Fluorosalicylaldehyde ,99%5-Fluoro-3-nitroacetophenone2-Hydroxy-3-fluorobenzaldehyde
AKOS005142977CS-W007698344-50-3AB00313AC-1254SY013099F0625EN300-55086
Database identifiers
- CAS
394-50-3- PubChem CID
- 587788
- DTXSID
DTXSID70343153- ChEMBL
CHEMBL3660359- EC Number
- 625-019-7
- Nikkaji
- J364.528B
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 127
Physicochemical properties
- Melting point
- 68 · 68-70 °C(lit.)
- Boiling point
- 176.2 · 176.2±20.0 °C(Predicted)
- Density
- 1.35 · 1.350±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- Water Solubility
- Insoluble in water
- pka
- 6.91 · 6.91±0.10(Predicted)
- form
- Crystalline Powder
- color
- White to light yellow
- Sensitive
- Air Sensitive
- BRN
- 1932806 · 1932806
- InChI
- InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-9)7(6)10/h1-4,10H
- InChIKey
- NWDHTEIVMDYWQJ-UHFFFAOYSA-N
- SMILES
- C(=O)C1=CC=CC(F)=C1O
- CAS DataBase Reference
- 394 · 394-50-3(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
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 49 reports by companies from 8 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
- 29124990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- hazard_class
- IRRITANT
- 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
UsesThe 3-fluoro-2-hydroxybenzaldehyde moiety serves as a core structure for TLR2 antagonists [2].
Upstream & downstream products
Upstream raw materials
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]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
陕西仁恒益德生物科技有限公司15319940549 15319940549 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
韶远科技（上海）有限公司4000665055 · [email protected]
科瑞迪化学
Related reactions
48 records
Compound notes
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