2-Chloro-3',4'-dihydroxyacetophenone
Basic information
- CAS
99-40-1- Standard SMILES
O=C(CCl)c1ccc(O)c(O)c1- InChIKey
LWTJEJCZJFZKEL-UHFFFAOYSA-N- Molecular formula
- C8H7ClO3
- Average molar mass
- 186.59 g/mol
- Monoisotopic mass
- 186.00837176
Overview
2-chloro-3',4'-dihydroxyacetophenone is a member of acetophenones, an alpha-chloroketone and an aromatic ketone.
Names & identifiers
- Preferred name
- 2-Chloro-3',4'-dihydroxyacetophenone
- IUPAC
- 2-chloro-1-(3,4-dihydroxyphenyl)ethanone
- English name
- 2-Chloro-3',4'-dihydroxyacetophenone
- Molecular formula
- C8H7ClO3
- Molecular weight
- 186.59
Names & synonyms
2-Chloro-1-(3,4-dihydroxyphenyl)ethanone2-Chloro-3',4'-dihydroxyacetophenone4-(Chloroacetyl)catecholUNII-FN6949L56Qchloromethyl 3,4-dihydroxyphenyl ketoneFN6949L56QEINECS 202-754-8NSC-13905NSC-17869.alpha.-Chloro-3,4-dihydroxyacetophenoneAI3-25258CHEBI:51844
Show more names
2-Chloro-3'ChloracetylcatecholChloroaceto catecholChloroacetylcatechol2-Chloro-3',4'-dihydChloraoetyl CatecholP-CHLOROACETYLCATECHOL4-(CHLORACETAL)CATECHOL4-(CHLOROACETO)CATECHOLCHLOROACETOPYROCATECHOL
DTXSID90243929NSC 13905NSC 17869acetophenone, alpha-chloro-3,4-dihydroxy-1-CHLOROACETYL-3,4-DIHYDROXYBENZENEACETOPHENONE, .ALPHA.-CHLORO-3,4-DIHYDROXY-2-CHLORO-1-(3,4-DIHYDROXYPHENYL)-1-ETHANONENORADRENALINE TARTRATE IMPURITY E [EP IMPURITY]
Database identifiers
- CAS
99-40-1- PubChem CID
- 66834
- DTXSID
DTXSID90243929- ChEMBL
CHEMBL105609- ChEBI
CHEBI:51844- UNII
- FN6949L56Q
- EC Number
- 202-754-8
- Nikkaji
- J31.108A
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 172
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 174 · 174-176 °C(lit.)
- Boiling point
- 418.7 · 418.7±35.0 °C(Predicted)
- Density
- 1.444 · 1.444±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- Soluble in DMSO, methanol.
- pka
- 7.59 · 7.59±0.20(Predicted)
- form
- powder
- color
- White to Pale Beige
- BRN
- 2092660 · 2092660
- InChI
- InChI=1S/C8H7ClO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2
- InChIKey
- LWTJEJCZJFZKEL-UHFFFAOYSA-N
- SMILES
- C(=O)(C1=CC=C(O)C(O)=C1)CCl
- CAS DataBase Reference
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
Danger
H301 (12.5%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 64 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 09-01-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/17993
Hazard Classes and CategoriesAcute Tox. 3 (12.5%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29252900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
Chemistry & industry
Applications
Uses2-Chloro-3',4'-dihydroxyacetophenone is used as a styptic adrenobazone, quasi adrenaline drug gasp spirit of intermediates.
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
DefinitionChEBI: 2-chloro-3',4'-dihydroxyacetophenone is an alpha-chloroketone, a member of acetophenones and an aromatic ketone.
Related reactions
31 records
Compound notes
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