CAS 52780-23-1 1,3-Benzenediol, 5-chloro- (HCID 94554)

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Basic information

CAS: 52780-23-1
Standard SMILES: Oc1cc(O)cc(Cl)c1
InChIKey: FQVLOBQILLZLJA-UHFFFAOYSA-N
Molecular formula: C6H5ClO2
Average molar mass: 144.55 g/mol
Monoisotopic mass: 143.99780708

Names & identifiers

Preferred name: 1,3-Benzenediol, 5-chloro-
IUPAC: 5-chlorobenzene-1,3-diol
English name: 5-chlorobenzene-1,3-diol
Molecular formula: C6H5ClO2
Molecular weight: 144.56

Names & synonyms

5-chlorobenzene-1,3-diol5-Chlororesorcinol1,3-Benzenediol, 5-chloro-5-Chloro-1,3-dihydroxybenzeneDTXSID90200759RefChem:72453DTXCID70123250814-670-4FQVLOBQILLZLJA-UHFFFAOYSA-NInChI=1/C6H5ClO2/c7-4-1-5(8)3-6(9)2-4/h1-3,8-952780-23-15-Chloro-1,3-benzenediol

Show more names

1-Chloro-3,5-dihydroxybenzene

chloro-3,5-dihydroxybenzeneMFCD001288835-Chloro-benzene-1,3-diol3,5-Dihydroxychlorobenzene5-chlororesorcin3-hydroxy-5-chlorophenolSCHEMBL698325-Chloro-1,3-benzenediol #

Database identifiers

CAS: 52780-23-1
PubChem CID: 94554
DTXSID: DTXSID90200759
EC Number: 814-670-4
Nikkaji: J606.954A

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 87.1

Physicochemical properties

Melting point: 119 ℃ · 119℃
Boiling point: 196.14 °C · 196.14°C (rough estimate)
Density: 1.2558 · 1.2558 (rough estimate)
refractive index: 1.462 · 1.4620 (estimate)
pka: 8.49 · 8.49±0.10(Predicted)
Symbol(GHS): 7 · GHS07,GHS05
Signal word: Danger
Hazard statements: 318 · H318-H302-H412-H315-H335
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P273-P501-P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 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 (100%)

Safety data

Signal word: Danger
Symbol(GHS): GHS07,GHS05
Hazard statements: H318-H302-H412-H315-H335
Precautionary statements: P264-P270-P301+P312-P330-P501-P273-P501-P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362