1-chloro-3-(trifluoromethyl)benzene

• ChemBase ID: 7973
• Molecular Formular: C7H4ClF3
• Molecular Mass: 180.5548696
• Monoisotopic Mass: 179.99536247
• SMILES: C(F)(F)(F)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C7H4ClF3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H
• InChIKey: YTCGOUNVIAWCMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-3-(trifluoromethyl)benzene
• Synonyms: 3-Chloro-α,α,α-trifluorotoluene; 3-Chlorobenzotrifluoride; 1-Chloro-3-(trifluoromethyl)benzene; 3-Chloro-alpha,alpha,alpha-trifluorotoluene; 3-Chlorobenzotrifluoride 98%; 3-Chlorobenzotrifluoride; m-CHLOROBENZOTRIFLUORIDE; 3-氯三氟甲苯; 间氯三氟甲苯; 3-氯三氟甲苯

Database IDs

• CAS Number: 98-15-7
• EC Number: 202-642-9
• MDL Number: MFCD00000594
• Beilstein Number: 510215
• PubChem SID: 24854039; 24892507; 160971280
• PubChem CID: 7374

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.455139
• LogD (pH = 7.4): 3.455139
• Log P: 3.455139
• Molar Refractivity: 36.8365 cm^3
• Polarizability: 13.481302 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -55.4°C; -56 °C(lit.); -56°C; -56°C
• Boiling Point: 137-138 °C(lit.); 137-138°C; 137-138°C
• Flash Point: 36 °C; 36°C; 38°C(100°F); 96.8 °F
• Density: 1.331; 1.331 g/mL at 25 °C; 1.336; 1.336 g/mL at 25 °C
• Refractive Index: 1.446; 1.4460; n20/D 1.446(lit.)

Safety Information

• Storage Warning: Flammable/Irritant; IRRITANT, FLAMMABLE
• RTECS: XS9142000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 2234; UN2234
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38; R:36/37/38
• Safety Statements: 16-26-36; 26-37-60; S:20-25-26-37/39
• TSCA Listed: true; 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2234 3/PG 3

Product Information

• Purity: 94%; 97%; 98%
• Grade: technical grade
• Linear Formula: ClC6H4CF3

DETAILS

MP Biomedicals - 05207676

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C26208

Packaging
25 g in glass bottle

Sigma Aldrich - 234419

Other Notes
remainder mainly 4-isomer
Packaging
100 g in glass bottle