CAS 4214-74-8 3,5-Dichloro-3-pyridylamine (HCID 77886)

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Basic information

CAS: 4214-74-8
Standard SMILES: Nc1ncc(Cl)cc1Cl
InChIKey: OCWBGKZFOYMCCN-UHFFFAOYSA-N
Molecular formula: C5H4Cl2N2
Average molar mass: 163 g/mol
Monoisotopic mass: 161.97515349

Names & identifiers

Preferred name: 3,5-Dichloro-3-pyridylamine
IUPAC: 3,5-dichloropyridin-2-amine
English name: 2-Amino-3,5-dichloropyridine
Molecular formula: C5H4Cl2N2
Molecular weight: 163

Names & synonyms

2-Amino-3,5-dichloropyridine4214-74-83,5-Dichloro-3-pyridylamineEINECS 224-143-5NSC 51586DTXSID80194976RefChem:486716DTXCID20117467224-143-5InChI=1/C5H4Cl2N2/c6-3-1-4(7)5(8)9-2-3/h1-2H,(H2,8,93,5-dichloropyridin-2-amine3,5-Dichloro-2-pyridinamine

Show more names

AKOS BBS-00001349BUTTPARK 153\57-29TIMTEC-BB SBB003932Edoxaban Impurity 1042-AMINO-3,5-DICHLIROPYRIDINE

MFCD000063132-Pyridinamine, 3,5-dichloro-3,5-Dichloro-2-aminopyridinePyridine, 2-amino-3,5-dichloro-2-Amino-3.5-dichloropyridine3,5-Dichloro-2-amino pyridineAB00689BP-12779

Database identifiers

CAS: 4214-74-8
PubChem CID: 77886
DTXSID: DTXSID80194976
EC Number: 224-143-5
Nikkaji: J31.387D

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 38.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 99

Physicochemical properties

Melting point: 81 · 81-83 °C(lit.)
Boiling point: 268.76 °C · 268.76°C (rough estimate)
Density: 1.5462 · 1.5462 (rough estimate)
refractive index: 1.63 · 1.6300 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: Powder or Crystals
pka: 2.43 · 2.43±0.10(Predicted)
color: Off-white to pink to beige
Water Solubility: insoluble
BRN: 119376 · 119376
InChI: InChI=1S/C5H4Cl2N2/c6-3-1-4(7)5(8)9-2-3/h1-2H,(H2,8,9)
InChIKey: OCWBGKZFOYMCCN-UHFFFAOYSA-N
SMILES: C1(N)=NC=C(Cl)C=C1Cl
CAS DataBase Reference: 4214 · 4214-74-8(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (14.9%): 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (14.9%)

Safety data

wgk: 3
ridadr: UN2811
hs_code: 29333990
risk_code: 36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-37/39-28A-45-24/25
hazard_class: IRRITANT
Hazard statements: H315-H319-H335-H302-H312-H332
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280h-P261-P305+P351+P338