Chloropentafluorobenzene (HCID 9579)

Names & identifiers

Preferred name: Chloropentafluorobenzene
IUPAC: 1-chloro-2,3,4,5,6-pentafluorobenzene
English name: Chloropentafluorobenzene
Molecular formula: C6ClF5
Molecular weight: 202.51

Names & synonyms

CHLOROPENTAFLUOROBENZENE344-07-0PentafluorochlorobenzeneBenzene, chloropentafluoro-Pentafluorophenyl chloride3D8A2YE2U8NSC-96886DTXSID4059837Benzene, 1-chloro-2,3,4,5,6-pentafluoro-RefChem:125467DTXCID4038841206-450-6

Show more names

oropentafLChloropentafluorobenChlorpentafluorbenzolpentaflurobenzoic acidPentafluorochlorobenzolchloropentafluoro-benzen

1-Chloro-2,3,4,5,6-pentafluorobenzeneChloroperfluorobenzeneC6ClF5MFCD000005341-chloro-2,3,4,5,6-pentafluoro-benzenepentafluorophenylchloride1,2,3,4,5-Pentafluoro-6-chlorobenzeneUNII-3D8A2YE2U8

Database identifiers

CAS: 344-07-0
PubChem CID: 9579
DTXSID: DTXSID4059837
UNII: 3D8A2YE2U8
EC Number: 206-450-6
Nikkaji: J95.789E

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 150

Experimental & physicochemical properties

Kovats Retention Index748

Physicochemical properties

Melting point: -15.66 °C · -15.66°C
Boiling point: 122 · 122-123 °C/750 mmHg (lit.)
Density: 1.568 g/mL · 1.568 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.424(lit.)
Flash point: 116 · 116-118°C
storage temp.: Refrigerator
form: Liquid
color: Clear colorless
Specific Gravity: 1.651 · 1.651.568
BRN: 1819389 · 1819389
InChI: InChI=1S/C6ClF5/c7-1-2(8)4(10)6(12)5(11)3(1)9
InChIKey: KGCDGLXSBHJAHZ-UHFFFAOYSA-N
SMILES: C1(Cl)=C(F)C(F)=C(F)C(F)=C1F
CAS DataBase Reference: 344 · 344-07-0(CAS DataBase Reference)
FDA UNII: 3 D8A2YE2U8 · 3D8A2YE2U8
EPA Substance Registry System: Benzene, chloropentafluoro- (344-07-0)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 331 · H331
Precautionary statements: 261 · P261-P271-P304+P340+P311-P403+P233-P405-P501
PPE: Eyeshields, Faceshields, Gloves, multi-purpose combination respirator cartridge (US)
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20-36/37/38
Safety Statements: 23 · 23-24/25-26
WGK Germany: 2 · 2
RTECS: 1225500 · CZ1225500
Hazard Note: Irritant
TSCA: TSCA listed
HS Code: 29039990 · 29039990
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 Inhalation · Acute Tox. 3 Inhalation
Toxicity: 10 mg/L · dns-rat:lvr 10 mg/L NTIS** AD-A165-849

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (95.2%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (95.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (95.2%)；Eye Irrit. 2 (95.2%)；STOT SE 3 (95.2%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 2
tsca: TSCA listed
rtecs: CZ1225500
hs_code: 29039990
Toxicity: dns-rat:lvr 10 mg/L NTIS** AD-A165-849
risk_code: 20-36/37/38
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 23-24/25-26
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H331
Hazard Classifications: Acute Tox. 3 Inhalation
Precautionary statements: P261-P271-P304+P340+P311-P403+P233-P405-P501

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, 1-chloro-2,3,4,5,6-pentafluoro-: INACTIVE

Applications · 2 items

UsesChloropentafluorobenzene has been used in the preparation of:1,2-difluoro-1,2-bis-(pentafluorophenyl)dichlorane via fluorination with elemental fluorine at 128°C5-chloro-1-(difluorochloro)-2,3,4,5,6,6-hexafluoro-1,3-cyclohexadiene via reaction with chlorine trifluoride at 78°C

General DescriptionReaction between chloropentafluorobenzene and strong N-bases in polar aprotic solvents and in the presence of water has been investigated. Chloropentafluorobenzene on reaction with ammonia yields 4-chloro-2,3,5,6-tetrafluoroaniline and 2-chloro-3,4,5,6-tetrafluoroaniline.