Basic information
- CAS
3428-24-8- Standard SMILES
Oc1cc(Cl)c(Cl)cc1O- InChIKey
ACCHWUWBKYGKNM-UHFFFAOYSA-N- Molecular formula
- C6H4Cl2O2
- Average molar mass
- 179 g/mol
- Monoisotopic mass
- 177.9588348
Names & identifiers
- Preferred name
- 4,5-Dichlorocatechol
- IUPAC
- 4,5-dichlorobenzene-1,2-diol
- English name
- 4 5-Dichlorocatechol 97
- Molecular formula
- C6H4Cl2O2
- Molecular weight
- 179
Names & synonyms
4,5-DICHLOROCATECHOL3428-24-8ZGN07HXZ5RDTXSID7022207RefChem:507687DTXCID402207222-331-14,5-dichlorobenzene-1,2-diol4,5-Dichloropyrocatechol1,2-Benzenediol, 4,5-dichloro-Pyrocatechol, 4,5-dichloro-4,5-Dichloro-1,2-benzenediol
Show more names
4,5-dichloro-pyrocatecho4,5-Dichlorocatechol 97%4 5-Dichlorocatechol 974,5-dichloro-2-benzenediolPhloroglucinol Impurity 233
MFCD004637574,5-Dichloro-benzene-1,2-diolBRN 2086136EINECS 222-331-1UNII-ZGN07HXZ5R4,5-DichloropyrocatecholePyrocatechol, 4,5-dichloro- (7CI,8CI); 4,5-Dichloro-1,2-benzenediol; 4,5-Dichloro-1,2-dihydroxybenzene; 4,5-Dichlorocatechol; 4,5-Dichloropyrocatechol4,5-Dichloro-1,2-dihydroxybenzene
Database identifiers
- CAS
3428-24-8- PubChem CID
- 18909
- DTXSID
DTXSID7022207- ChEMBL
CHEMBL1230231- UNII
- ZGN07HXZ5R
- EC Number
- 222-331-1
- Nikkaji
- J1.823F
Properties
Computed structural properties
- XLogP
- 2.7
- 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
- Melting point
- 110 · 110-115 °C(lit.)
- Boiling point
- 255.02 °C · 255.02°C (rough estimate)
- Density
- 1.4512 · 1.4512 (rough estimate)
- refractive index
- 1.4595 · 1.4595 (estimate)
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 8.11 · 8.11±0.23(Predicted)
- color
- Pale Brown to Brown
- Henry's Law Constant
- 1.3 · 1.3×103 mol/(m3Pa) at 25℃, Lei et al. (1999)
- InChI
- 1S/C6H4Cl2O2/c7-3-1-5(9)6(10)2-4(3)8/h1-2,9-10H
- InChIKey
- ACCHWUWBKYGKNM-UHFFFAOYSA-N
- SMILES
- Oc1cc(Cl)c(Cl)cc1O
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
Warning
H315 (97.4%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 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 CategoriesSkin Irrit. 2 (97.4%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- UX1510000
- ridadr
- UN 3077 9 / PGIII
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H410
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1
- Precautionary statements
- P273
Chemistry & industry
Applications
UsesIntermediate in the preparation of Dioxin derivatives.
Suppliers35 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
上海稳同科技有限公司02151600108 13062666369 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
陕西缔都医药化工有限公司+86-029-81138252 +86-173 9270 1263 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
Related reactions
3 records
Compound notes
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