Basic information
- CAS
90-60-8- Standard SMILES
O=Cc1cc(Cl)cc(Cl)c1O- InChIKey
FABVMBDCVAJXMB-UHFFFAOYSA-N- Molecular formula
- C7H4Cl2O2
- Average molar mass
- 191.01 g/mol
- Monoisotopic mass
- 189.95883473
Names & identifiers
- Preferred name
- 3,5-Dichlorosalicylaldehyde
- IUPAC
- 3,5-dichloro-2-hydroxybenzaldehyde
- English name
- 3,5-DICHLOROSALICYLALDEHYDE
- Molecular formula
- C7H4Cl2O2
- Molecular weight
- 191.01
Names & synonyms
3,5-Dichlorosalicylaldehyde3,5-Dichloro-2-hydroxybenzaldehydeBenzaldehyde, 3,5-dichloro-2-hydroxy-NSC 96393DTXSID2059011EINECS 202-005-5RefChem:91494DTXCID9048693202-005-5FABVMBDCVAJXMB-UHFFFAOYSA-N90-60-82-Hydroxy-3,5-dichlorobenzaldehyde
Show more names
AKOS B029257TIMTEC-BB SBB0036423,5-dichlorosalicydeLABOTEST-BB LT000893713,5-DICHLORO SALICYLALDichlorosalicylaldehyde5-Dichlorosalicylaldehyde3,5-dichlorosalicyaldehyde
MFCD00003320Salicylaldehyde, 3,5-dichloro-3,5-dichloro-2-hydroxy-benzaldehyde3,5-dichloro-salicylaldehyde9K38C4J9W8BDBM111019NSC-96393AKOS000121474
Database identifiers
- CAS
90-60-8- PubChem CID
- 66660
- DTXSID
DTXSID2059011- ChEMBL
CHEMBL2063877- UNII
- 9K38C4J9W8
- EC Number
- 202-005-5
- Nikkaji
- J30.767J
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 151
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 95 · 95-97 °C (lit.)
- Boiling point
- 273.68 °C · 273.68°C (rough estimate)
- Density
- 1.441 · 1.4410 (rough estimate)
- refractive index
- 1.459 · 1.4590 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- 5 %, · ethanol: soluble5%, clear, faintly yellow to greenish-yellow
- form
- Crystalline Powder
- pka
- 6.27 · 6.27±0.23(Predicted)
- color
- Pale yellow
- Water Solubility
- Insoluble in water. Solubility in methanol is almost transparent.
- Sensitive
- Air Sensitive
- BRN
- 973391 · 973391
- InChI
- InChI=1S/C7H4Cl2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-3,11H
- InChIKey
- FABVMBDCVAJXMB-UHFFFAOYSA-N
- SMILES
- C(=O)C1=CC(Cl)=CC(Cl)=C1O
- CAS DataBase Reference
- 90 · 90-60-8(CAS DataBase Reference)
- FDA UNII
- 9 K38C4J9W8 · 9K38C4J9W8
- EPA Substance Registry System
- 3 · Benzaldehyde, 3,5-dichloro-2-hydroxy- (90-60-8)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- 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
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HS Code
- 29121900 · 29121900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (13.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 52 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (13.5%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29121900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- 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
Uses & manufacturing
General Manufacturing InformationBenzaldehyde, 3,5-dichloro-2-hydroxy-: ACTIVE
Applications
Uses3,5-Dichlorosalicylaldehyde has been used in the preparation of Schiff base ligands and (RS)-3,5-dichloro-2-[[(1-phenylethyl)imino]methyl]phenol.
Uses3,5-Dichlorosalicylaldehyde has been used in the preparation of:Schiff base ligands(RS)-3,5-dichloro-2-[[(1-phenylethyl)imino]methyl]phenol
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
41 records
Compound notes
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