2-Chloroanthracene

HCID 28308CAS 17135-78-3

Substructure search Find similar structures

Basic information

Standard SMILES: Clc1ccc2cc3ccccc3cc2c1
InChIKey: OWFINXQLBMJDJQ-UHFFFAOYSA-N
Molecular formula: C14H9Cl
Average molar mass: 212.67 g/mol
Monoisotopic mass: 212.03927797

Names & identifiers

Preferred name: 2-Chloroanthracene
IUPAC: 2-chloroanthracene
English name: 2-Chloroanthracene
Molecular formula: C14H9Cl
Molecular weight: 212.67

Names & synonyms

2-ChloroanthraceneANTHRACENE, 2-CHLORO-CCRIS 5549DTXSID0049230NSC 408454.beta.-Chloro anthraceneAI3-23450BRN 2047055DTXCID2029086OWFINXQLBMJDJQ-UHFFFAOYSA-4-05-00-02292 (Beilstein Handbook Reference)beta-Chloro anthracene

Show more names

2- chloroanthrene2-chloro-anthracen2-Chloroanthracene,95%2-Chloroanthracene >2-chloroanthracene - [AC77972]2-Chloroanthracene in Cyclohexane2-Chloroanthracene in Acetonitrile

RefChem:86448680-114-0InChI=1/C14H9Cl/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9HOWFINXQLBMJDJQ-UHFFFAOYSA-N17135-78-3MFCD00003580NSC4084542-Chloroanthracene, 95%

Database identifiers

CAS: 17135-78-3
PubChem CID: 28308
DTXSID: DTXSID0049230
ChEMBL: CHEMBL3187451
EC Number: 680-114-0
Nikkaji: J282H

Properties

Computed structural properties

XLogP: 5.4
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 0
Heavy atoms: 15
Formal charge: 0
Complexity: 225

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP5.2

Physicochemical properties

Melting point: 221 · 221-223 °C(lit.)
Boiling point: 275.35 °C · 275.35°C (rough estimate)
Density: 1.1779 · 1.1779 (rough estimate)
refractive index: 1.6012 · 1.6012 (estimate)
storage temp.: Amber Vial, Refrigerator
solubility: Chloroform (Slightly), Dichloromethane (Slightly), Ethyl Acetate (Slightly)
form: Solid
color: Pale Green to Brown
InChI: 1S/C14H9Cl/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H
InChIKey: OWFINXQLBMJDJQ-UHFFFAOYSA-N
SMILES: Clc1ccc2cc3ccccc3cc2c1
CAS DataBase Reference: 17135 · 17135-78-3(CAS DataBase Reference)
NIST Chemistry Reference: 2 · Anthracene, 2-chloro-(17135-78-3)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
PPE: 95 · Eyeshields, Gloves, type N95 (US)
WGK Germany: 3 · 3
RTECS: 9560000 · CA9560000
HS Code: 2903.99 · 2903.99.8001
Storage Class: 13 · 13 - Non Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
rtecs: CA9560000
hs_code: 2903.99.8001
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 13 - Non Combustible Solids
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications · 1 item

Uses2-Chloroanthracene was employed as model compound to investigate the formation of polychlorinated dibenzo-p-dioxins and polychlorinated dibenzofurans in fly ash. It was also used in the synthesis of polyfluorenes having anthraquinone or naphtylimide end caps.