o-(Trifluoromethyl)benzaldehyde

HCID 123067CAS 447-61-0
Substructure searchFind similar structures

Basic information

Standard SMILES
O=Cc1ccccc1C(F)(F)F
InChIKey
ZDVRPKUWYQVVDX-UHFFFAOYSA-N
Molecular formula
C8H5F3O
Average molar mass
174.12 g/mol
Monoisotopic mass
174.02924944

Names & identifiers

Preferred name
o-(Trifluoromethyl)benzaldehyde
IUPAC
2-(trifluoromethyl)benzaldehyde
English name
2-(Trifluoromethyl)benzaldehyde
Molecular formula
C8H5F3O
Molecular weight
174.12

Names & synonyms

2-(Trifluoromethyl)benzaldehyde447-61-0o-(Trifluoromethyl)benzaldehydeBenzaldehyde, 2-(trifluoromethyl)-EINECS 207-185-9DTXSID40196279EC 207-185-9RefChem:855180DTXCID00118770207-185-92-Trifluoromethylbenzaldehydealpha,alpha,alpha-Trifluoro-o-tolualdehyde
Show more names
OTF-BADo-benzaldehydeAKOS BBS-000031722-Formylbenzotrifluoride2-Trifluormethylbenzaldehydeo-trifluoromethylformaldehydeα,α,α-trifluoro-o-tolualdehydeà,à,à-trifluoro-o-tolualdehyde2-(Trifluoromthyl)benzaldehyde
A,A,A-TRIFLUORO-O-TOLUALDEHYDE2-(trifluoromethyl)-benzaldehydeo-trifluoromethylbenzaldehydeMFCD00003337trifluoromethylbenzaldehyde2-trifluoromethyibenzaldehydeo-trifluoromethyl benzaldehydeo-Tolualdehyde, .alpha.,.alpha.,.alpha.-trifluoro-

Database identifiers

CAS
447-61-0
PubChem CID
123067
DTXSID
DTXSID40196279
ChEMBL
CHEMBL4549081
UNII
NL9MFM543G
EC Number
207-185-9
Nikkaji
J30.719J

Properties

Computed structural properties

XLogP
2.6
Topological polar surface area
17.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
1
Heavy atoms
12

Experimental & physicochemical properties

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

Physicochemical properties

Melting point
-40 °C · -40 °C
Boiling point
70 · 70-71 °C (16 mmHg)
Density
1.32 g/mL · 1.32 g/mL at 25 °C(lit.)
refractive index
20 · n20/D 1.466(lit.)
Flash point
142 °F · 142 °F
storage temp.
Keep in dark place,Sealed in dry,Room Temperature

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (11.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 51 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: Benzaldehyde, 2-(trifluoromethyl)-

Status: Cease Manufacture Update: 09-04-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6645

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesAcute Tox. 4 (11.8%)

Safety data

PPE
Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
ridadr
UN 1993 3/PG III
hs_code
29124990
risk_code
36/37/38
Signal word
Warning

Chemistry & industry

Applications · 1 item

Uses2-(Trifluoromethyl)benzaldehyde has been used in the preparation of ω-(dimethylamino)-alkylethyl-4(-2-(trifluorormethyl)phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylates, methyl (E)-2-[2-[(E)-2-(2-trifluoromethylphenyl)vinyl]-phenyl]-3-methoxyacrylate via Wittig-Horner reaction. It is a reagent used as electrophilic component in a wide array of reactions.

Upstream & downstream products

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]

Related reactions

134 records
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Linked notes

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