Basic information
- CAS
4018-65-9- Standard SMILES
Oc1cccc(Cl)c1O- InChIKey
GQKDZDYQXPOXEM-UHFFFAOYSA-N- Molecular formula
- C6H5ClO2
- Average molar mass
- 144.55 g/mol
- Monoisotopic mass
- 143.9978071
Overview
3-chlorocatechol is a chlorocatechol that is catechol in which the hydrogen adjacent to one of the hydroxy groups is replaced by a chlorine. It is a chlorocatechol and a member of monochlorobenzenes.
Names & identifiers
- Preferred name
- 3-Chlorocatechol
- IUPAC
- 3-chlorobenzene-1,2-diol
- English name
- 3-CHLOROCATECHOL
- Molecular formula
- C6H5ClO2
- Molecular weight
- 144.56
Names & synonyms
3-chlorobenzene-1,2-diol3-CHLOROCATECHOL4018-65-93-ChloropyrocatecholDTXSID801931810Z3E1G971ECHEBI:27715RefChem:500473DTXCID90115672679-626-7C6H5ClO21,2-Benzenediol, 3-chloro-
Show more names
3-Chlorocatechol >3-MONOCHLOROCATECHOL3-CHLOROCATECHOL 98+%3-chlororthobenzenediphenol1-CHLORO-2,3-DIHYDROXYBENZENE
MFCD001431113-Chloro-1,2-benzenediolCHLOROCATECHOL3-Chloro-1,2-benzenediol #AKOS016009650I10220Q271032782-Hydroxy-3-chlorophenol
Database identifiers
- CAS
4018-65-9- PubChem CID
- 19928
- DTXSID
DTXSID80193181- ChEBI
CHEBI:27715- UNII
- 0Z3E1G971E
- EC Number
- 679-626-7
- Nikkaji
- J254.943C
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 97.1
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 49 °C · 49 °C
- Boiling point
- 138 °C · 138 °C / 20mmHg
- Density
- 1.471 · 1.471
- refractive index
- 1.462 · 1.4620 (estimate)
- Flash point
- 97 ℃ · 97℃
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 8.33 · 8.33±0.10(Predicted)
- form
- Solid
- color
- Pale Yellow to Yellow
- FDA UNII
- 0 Z3E1G971E · 0Z3E1G971E
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
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
This chemical does not meet GHS hazard criteria for 60% (3 of 5) of all reports.
Warning
H302 (40%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 5 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (40%)
Safety data
- hs_code
- 2908190090
- risk_code
- 23/24/25-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- Hazard statements
- H302+H312+H332-H315-H319
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationCompounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
Applications
Uses3-Chlorocatechol is a useful reagent for synthesizing novel benzotropolones as Atg4B inhibiting autophagy blockers.
Upstream & downstream products
Downstream products
Suppliers62 total
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Changzhou Anxuan Chemical Co., Ltd+86-0519-89882563 +86-18961279162 · [email protected]
Related reactions
1 records
Compound notes
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