CAS 54127-30-9 (5,6-Dichloropyridin-3-yl)methanol (HCID 21882961)

Substructure search Find similar structures

Basic information

CAS: 54127-30-9
Standard SMILES: OCc1cnc(Cl)c(Cl)c1
InChIKey: ZOFUUOULXZPZHP-UHFFFAOYSA-N
Molecular formula: C6H5Cl2NO
Average molar mass: 178.01 g/mol
Monoisotopic mass: 176.97481914

Names & identifiers

Preferred name: (5,6-Dichloropyridin-3-yl)methanol
IUPAC: (5,6-dichloro-3-pyridinyl)methanol
English name: 5,6-Dichloro-3-pyridinemethanol
Molecular formula: C6H5Cl2NO
Molecular weight: 178.02

Names & synonyms

(5,6-Dichloropyridin-3-yl)methanol54127-30-9DTXSID20619375RefChem:403560DTXCID70570129640-156-25,6-Dichloro-3-pyridinemethanol2,3-Dichloro-5-(hydroxymethyl)pyridine5,6-Dichloropyridine-3-methanolMFCD006715153-Pyridinemethanol, 5,6-dichloro-2,3-Dichloro-5-hydroxymethylpyridine

Show more names

Dichloropyridinemethanol2,3-Dichloro-5-pyridinemethanol5,6-Dichloro-3-pyridinemethanol>(5,6-dichloropyridin-3-yl)methanol5,6-dichloro-3-pyridinemethanol96+%

5,6-Dichloronicotinyl AlcoholSCHEMBL1131685,6-dichloro-3-pyridine methanol2,3-dichloro-5-hydroxylmethylpyridineBP-13212EN300-1963469(5,6-dichloro-3-pyridinyl)methanol3-Pyridinemethanol,5,6-dichloro-

Database identifiers

CAS: 54127-30-9
PubChem CID: 21882961
DTXSID: DTXSID20619375
EC Number: 640-156-2
Nikkaji: J1.388.042E

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 33.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 112

Physicochemical properties

Melting point: 76 °C · 76°C
Boiling point: 297.7 · 297.7±35.0 °C(Predicted)
Density: 1.478 · 1.478
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
form: powder to crystal
pka: 12.96 · 12.96±0.10(Predicted)
color: White to Gray to Brown
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312+P330-P501
Hazard Codes: Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 26 · 26-36/37/39
HazardClass: IRRITANT
HS Code: 2933399990 · 2933399990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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 3 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 (66.7%)

Safety data

hs_code: 2933399990
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-36/37/39
hazard_class: IRRITANT
Hazard statements: H302
Precautionary statements: P264-P270-P301+P312+P330-P501

Chemistry & industry

Applications

Uses5,6-Dichloro-3-pyridinemethanol acts as a novel CXCR3 (CXC chemokine receptor) inhibitor. It also is used in the synthesis of pyridine-based histone deacetylase inhibitors.