1-Chloro-4-fluoro-2-nitrobenzene

HCID 67659

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Basic information

CAS: 345-17-5
Standard SMILES: O=[N+]([O-])c1cc(F)ccc1Cl
InChIKey: DVXDJQKEEKXJBW-UHFFFAOYSA-N
Molecular formula: C6H3ClFNO2
Average molar mass: 175.54 g/mol
Monoisotopic mass: 174.98363424

Names & identifiers

Preferred name: 1-Chloro-4-fluoro-2-nitrobenzene
IUPAC: 1-chloro-4-fluoro-2-nitrobenzene
English name: 2-CHLORO-5-FLUORONITROBENZENE
Molecular formula: C6H3ClFNO2
Molecular weight: 175.54

Names & synonyms

2-Chloro-5-fluoronitrobenzene345-17-51-Chloro-4-fluoro-2-nitrobenzeneBenzene, 1-chloro-4-fluoro-2-nitro-3P9ZE2DD39EINECS 206-456-92-CHLORO-5-FLUORO-1-NITROBENZENEDTXSID60188055RefChem:75418DTXCID90110546206-456-9MFCD00084853

Show more names

2-CHLORO-5-FLUORONIT2-Chloro-5-fluoronitro2-chloro-5-fluoronitrobenzenen2-chloro-5-fluoronitrobenzenene1-chloro-4-fluoro-2-nitrobenzen2-Chloro-5-fluoronitrobenzene99%1-NITRO-2-CHLORO-5-FLUOROBENZENE2-Chloro-5-fluoronitrobenzene 99%

UNII-3P9ZE2DD392-chloro-5-fiuoronitrobenzeneSCHEMBL687212AS-14471C2166EN300-2013192-chloro-5-fluoro nitrobenzene1-chloro-4-fluoro-2-nitro-benzene

Database identifiers

CAS: 345-17-5
PubChem CID: 67659
DTXSID: DTXSID60188055
UNII: 3P9ZE2DD39
EC Number: 206-456-9
Nikkaji: J193.794D

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 161

Physicochemical properties

Melting point: 37 · 37-40 °C (lit.)
Boiling point: 238 °C · 238 °C (lit.)
Density: 1.5019 · 1.5019 (estimate)
Flash point: 229 °F · 229 °F
storage temp.: Sealed in dry,Room Temperature
form: powder to lump
color: Light yellow to Yellow to Orange
BRN: 2094191 · 2094191
InChI: 1S/C6H3ClFNO2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H
InChIKey: DVXDJQKEEKXJBW-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1cc(F)ccc1Cl
CAS DataBase Reference: 345 · 345-17-5(CAS DataBase Reference)
FDA UNII: 3 P9ZE2DD39 · 3P9ZE2DD39
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36
RIDADR: 2810 · 2810
WGK Germany: 3 · 3
Hazard Note: Irritant
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29049090 · 29049090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (10.9%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (10.9%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: 2810
hs_code: 29049090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H335
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338

Chemistry & industry

Applications

Uses2-Chloro-5-fluoronitrobenzene may be used in the preparation of N,N-dimethyl-2-(2-amino-4-fluorophenylthio)benzylamine. It may be used in the synthesis of N-methyl-2-(2-amino-4-fluorophenylthio)benzylamine.

General Description2-Chloro-5-fluoronitrobenzene is a fluorinated building block.