3,6-Dichlorocatechol
Basic information
- CAS
3938-16-7- Standard SMILES
Oc1c(Cl)ccc(Cl)c1O- InChIKey
OLCABUKQCUOXNU-UHFFFAOYSA-N- Molecular formula
- C6H4Cl2O2
- Average molar mass
- 179 g/mol
- Monoisotopic mass
- 177.9588348
Overview
3,6-dichlorocatechol is a dichlorocatechol in which the two chloro groups are located at positions 3 and 6. It is a conjugate acid of a 3,6-dichlorocatechol(1-).
Names & identifiers
- Preferred name
- 3,6-Dichlorocatechol
- IUPAC
- 3,6-dichlorobenzene-1,2-diol
- English name
- 3,6-Dichlorocatechol
- Molecular formula
- C6H4Cl2O2
- Molecular weight
- 179
Names & synonyms
3,6-Dichlorocatechol3,6-dichlorobenzene-1,2-diol3,6-Dichloro-1,2-benzenediol3,6-dichloropyrocatechol1,2-Benzenediol, 3,6-dichloro-3,6-Dichloro-1,2-dihydroxybenzeneDTXSID3073971CHEBI:28318RefChem:487531DTXCID7039626690-117-93938-16-7
Show more names
MFCD24713467orb1690550SCHEMBL2935032SCHEMBL89827763,6-Dichloro-benzene-1,2-diolOLCABUKQCUOXNU-UHFFFAOYSA-N3,6-Dichloro-1,2-benzenediol #DAA93816
Database identifiers
- CAS
3938-16-7- PubChem CID
- 32819
- DTXSID
DTXSID3073971- ChEBI
CHEBI:28318- EC Number
- 690-117-9
- Nikkaji
- J79.882G
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 106
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- form
- Solid
- color
- White to light yellow
- EPA Substance Registry System
- 1 · 1,2-Benzenediol, 3,6-dichloro- (3938-16-7)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 312 · H312-H332-H319-H335-H302-H315
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
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 75% (3 of 4) of all reports.
Warning
H302 (25%): 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 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (25%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H312-H332-H319-H335-H302-H315
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Applications
Uses3,6-Dichlorocatechol is a substrate of the broad-spectrum chlorocatechol 1,2-dioxygenase of pseudomonas chlororaphis RW71[1].
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: A dichlorocatechol in which the two chloro groups are located at positions 3 and 6.
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…