CAS 4199-89-7 5-Chloro-1,10-phenanthroline (HCID 77865)

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Basic information

CAS: 4199-89-7
Standard SMILES: Clc1cc2cccnc2c2ncccc12
InChIKey: XDUUQOQFSWSZSM-UHFFFAOYSA-N
Molecular formula: C12H7ClN2
Average molar mass: 214.65 g/mol
Monoisotopic mass: 214.0297759

Names & identifiers

Preferred name: 5-Chloro-1,10-phenanthroline
IUPAC: 5-chloro-1,10-phenanthroline
English name: 5-Chloro-1,10-phenanthroline
Molecular formula: C12H7ClN2
Molecular weight: 214.65

Names & synonyms

5-Chloro-1,10-phenanthroline1,10-Phenanthroline, 5-chloro-EINECS 224-098-1DTXSID2063347RefChem:1022581,10Phenanthroline, 5chloroDTXCID9040007224-098-1InChI=1/C12H7ClN2/c13-10-7-8-3-1-5-14-11(8)12-9(10)4-2-6-15-12/h1-7XDUUQOQFSWSZSM-UHFFFAOYSA-N4199-89-7MFCD00004980

Show more names

RMA-429TIMTEC-BB SBB008907oro-1,10-phenanthroL5-Chloro-o-phenanthroline5-chloro-10-phenanthroline5-Chloro-1,10-phenanthroline>5-Chloro-1,10-phenanthroline 98%

CHEMBL3171155-Chloro-1.10-phenanthroline5-chloropyridino[3,2-h]quinolineMLS001360518SCHEMBL5047655-Chloro-1,10-diazaphenanthreneHMS3074N22BDBM50401344

Database identifiers

CAS: 4199-89-7
PubChem CID: 77865
DTXSID: DTXSID2063347
ChEMBL: CHEMBL317115
EC Number: 224-098-1
Nikkaji: J208.212H

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 25.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 15
Formal charge: 0
Complexity: 234

Experimental & physicochemical properties

PolymersOther Classes -> Polycyclic Aromatic Hydrocarbons

Physical DescriptionOff-white crystalline solid; [Alfa Aesar MSDS]

Physicochemical properties

Melting point: 124 · 124-126 °C (lit.)
Boiling point: 397.4 · 397.4±22.0 °C(Predicted)
Density: 1.375 · 1.375±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: It is soluble in organic solvents.
form: Crystalline
pka: 4.02 · 4.02±0.10(Predicted)
color: White to Light yellow to Light orange
Sensitive: Hygroscopic
InChI: InChI=1S/C12H7ClN2/c13-10-7-8-3-1-5-14-11(8)12-9(10)4-2-6-15-12/h1-7H
InChIKey

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS] See POLYCYCLIC AROMATIC HYDROCARBONS.

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
tsca: TSCA listed
hs_code: 2933.49.7000
risk_code: 22-41
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xn
safety_code: 26-39
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H318
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1,10-Phenanthroline, 5-chloro-: ACTIVE

Applications

UsesUsed to prepare 1,10-phenanthrolinium cation. It is also used to make other chemicals.

Uses5-Chloro-1,10-phenanthroline was used in preparation of:1,10-phenanthrolinium cation, new building block for the design of ionic liquid crystalsplatinum(II)-based metallointercalators