CAS 777-37-7 2-Chloro-5-nitrobenzotrifluoride (HCID 61213)

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Basic information

CAS: 777-37-7
Standard SMILES: O=[N+]([O-])c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: HQROXDLWVGFPDE-UHFFFAOYSA-N
Molecular formula: C7H3ClF3NO2
Average molar mass: 225.55 g/mol
Monoisotopic mass: 224.98044068

Names & identifiers

Preferred name: 2-Chloro-5-nitrobenzotrifluoride
IUPAC: 1-chloro-4-nitro-2-(trifluoromethyl)benzene
English name: 2-Chloro-5-nitrobenzotrifluoride
Molecular formula: C7H3ClF3NO2
Molecular weight: 225.55

Names & synonyms

2-Chloro-5-nitrobenzotrifluoride777-37-7BENZENE, 1-CHLORO-4-NITRO-2-(TRIFLUOROMETHYL)-NSC 9467EINECS 212-287-14-Nitro-2-(trifluoromethyl)chlorobenzeneAI3-28914DTXSID3061130RefChem:86310DTXCID7047986HQROXDLWVGFPDE-UHFFFAOYSA-N1-Chloro-4-nitro-2-(trifluoromethyl)benzene

Show more names

TIMTEC-BB SBB0076652-chloro-5-nitrobenzotrifuoride2-chloro-5-nitrotrifluorotoluol2-Chloro-5-nitrobenzotriluoride5-NITRO-2-CHLOROBENZOTRIFLUORIDE2-Chloro-5-nitrobenzotrifluoride98%2-Chloro-5-nitrobenzotrifluoride,96%2-Chloro-5-nitrobenzotrifluoride 98%

4-Chloro-3-(trifluoromethyl)nitrobenzene3-(Trifluoromethyl)-4-chloronitrobenzeneMFCD000072962-(Trifluoromethyl)-4-nitrochlorobenzeneToluene, 2-chloro-.alpha.,.alpha.,.alpha.-trifluoro-5-nitro-1-chloro-4-nitro-2-trifluoromethyl-benzeneNSC9467SCHEMBL147513

Database identifiers

CAS: 777-37-7

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 228

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 22 °C · 22°C
Boiling point: 108 °C/10 · 108 °C/10 mmHg (lit.)
Density: 1.527 g/mL · 1.527 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.508(lit.)
Flash point: 210 °F · 210 °F
storage temp.: Sealed in dry,Room Temperature
form: powder to lump to clear liquid
color: White or Colorless to Yellow
Specific Gravity: 1.527 · 1.527
FreezingPoint: 20 to · 20.0 to 23.0 ℃
BRN: 2216169 · 2216169
Exposure limits: 2.5 mg/m3NIOSH: · ACGIH: TWA 2.5 mg/m3NIOSH: IDLH 250 mg/m3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (89.4%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

Hazard Classes and CategoriesAcute Tox. 4 (89.4%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: 2810
hs_code: 29039990
risk_code: 22-36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36/37/39-36
hazard_class: 6.1
Storage Class: 10 - Combustible liquids
packing_group

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, 1-chloro-4-nitro-2-(trifluoromethyl)-: INACTIVE

Applications · 1 item

Uses2-Chloro-5-nitrobenzotrifluoride is a polysubstituted organic fluorotoluene analogue. Its molecular structure has a reactive group chlorine atom at the 2-position and a nitro group at the 5-position. Therefore, the substance has high chemical reactivity and is widely used in the field of organic synthesis. It can be used to prepare asymmetric and symmetric diamine monomers containing trifluoromethyl groups, which in turn can be used to further prepare soluble polyimide, a multifunctional molecular material[1].