4-Chloro-2-fluoro-5-nitrotoluene

HCID 87593

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Basic information

CAS: 18349-11-6
Standard SMILES: Cc1cc([N+](=O)[O-])c(Cl)cc1F
InChIKey: SJDPAVRCQNFVDM-UHFFFAOYSA-N
Molecular formula: C7H5ClFNO2
Average molar mass: 189.57 g/mol
Monoisotopic mass: 188.9992843

Names & identifiers

Preferred name: 4-Chloro-2-fluoro-5-nitrotoluene
IUPAC: 1-chloro-5-fluoro-4-methyl-2-nitrobenzene
English name: 4-Chloro-2-fluoro-5-nitrotoluene
Molecular formula: C7H5ClFNO2
Molecular weight: 189.57

Names & synonyms

4-Chloro-2-fluoro-5-nitrotoluene18349-11-61-Chloro-5-fluoro-4-methyl-2-nitrobenzeneEINECS 242-225-9DTXSID00171426RefChem:521059DTXCID1093917242-225-9MFCD001342311-Chloro-5-fluoro-4-methyl-2-nitro-benzeneBenzene, 1-chloro-5-fluoro-4-methyl-2-nitro-4-chloro-2-fluoro-5-nitro-toluene

Show more names

BUTTPARK 146\15-312-Fluoro-4-Chloro-5-Nitrotoluene4-Chloro-2-fluoro-5-nitrotoluene98%4-Chloro-2-fluoro-5-nitrotoluene 98%1-Chloro-2-nitro-4-methyl-5-fluorobenzene4-Chloro-2-fluoro-5-nitrotoluene 98% GC/HPLC

AKOS0158502284-Chloro-2-fluoro-5-nitrotoluene, 98%AC-25926SY033432EN300-109505Toluene, 4-chloro-2-fluoro-5-nitro-2-chloro-4-fluoro-5-A19656

Database identifiers

CAS: 18349-11-6
PubChem CID: 87593
DTXSID: DTXSID00171426
EC Number: 242-225-9
Nikkaji: J266.129B

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 185

Physicochemical properties

Melting point: 42 · 42-45 °C (lit.)
Boiling point: 264.3 · 264.3±35.0 °C(Predicted)
Density: 1.417 · 1.417±0.06 g/cm3(Predicted)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Toluene
form: Crystalline Mass
color: Yellow to light brown
InChI: 1S/C7H5ClFNO2/c1-4-2-7(10(11)12)5(8)3-6(4)9/h2-3H,1H3
InChIKey: SJDPAVRCQNFVDM-UHFFFAOYSA-N
SMILES: Cc1cc(c(Cl)cc1F)[N+]([O-])=O
CAS DataBase Reference: 18349 · 18349-11-6(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29049090 · 29049090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 43 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 CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29049090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses4-Chloro-2-fluoro-5-nitrotoluene may be used in the synthesis of two new C-11 labeled analogs of N,N-dimethyl-2-(2′-amino-4′-hydroxymethyl-phenylthio)benzylamine, which were further evaluated as serotonin transporter imaging agents.