2-Chloro-3',4'-dihydroxyacetophenone

HCID 66834CAS 99-40-1
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Basic information

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

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)

Safety & regulation

GHS classification

GHS Classification · 4 items

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

Chemistry & industry

Applications

Uses2-Chloro-3',4'-dihydroxyacetophenone is used as a styptic adrenobazone, quasi adrenaline drug gasp spirit of intermediates.

Upstream & downstream products

Suppliers50 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]
仙桃市丽昭医药科技有限公司18571672902 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]

Additional notes

DefinitionChEBI: 2-chloro-3',4'-dihydroxyacetophenone is an alpha-chloroketone, a member of acetophenones and an aromatic ketone.

Related reactions

31 records
New reaction record

Linked notes

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