Basic information
- Standard SMILES
O=Cc1ccc(C(F)(F)F)cc1- InChIKey
BEOBZEOPTQQELP-UHFFFAOYSA-N- Molecular formula
- C8H5F3O
- Average molar mass
- 174.12 g/mol
- Monoisotopic mass
- 174.02924944
Overview
4-(trifluoromethyl)benzaldehyde is a member of benzaldehydes.
Names & identifiers
- Preferred name
- 4-(Trifluoromethyl)benzaldehyde
- IUPAC
- 4-(trifluoromethyl)benzaldehyde
- English name
- 4-(Trifluoromethyl)benzaldehyde
- Molecular formula
- C8H5F3O
- Molecular weight
- 174.12
Names & synonyms
4-(Trifluoromethyl)benzaldehyde455-19-6Benzaldehyde, 4-(trifluoromethyl)-DTXSID00600164-(trifluoromethyl)-benzaldehydePara-(trifluoromethyl)benzaldehydeRefChem:517124DTXCID4040424207-240-74-Trifluoromethylbenzaldehyde1-Formyl-4-trifluoromethylbenzenep-Trifluoromethylbenzaldehyde
Show more names
PTF-BAD4-(TrifLAKOS BBS-00003257LABOTEST-BB LT006162704-Trifluormethyl-benzaldehyd4-(trifluoromethy)benzaldehyd4-(TRIFLUOROMETHY)BENZALDEHYDEP-（Trifluoromethy)benzaldehydeA,A,A-TRIFLUORO-P-TOLUALDEHYDE
alpha,alpha,alpha-Trifluoro-p-tolualdehydeMFCD00006952p-(Trifluoromethyl)benzaldehyde4-trifluoromethyl benzaldehyde.alpha.,.alpha.,.alpha.-Trifluoro-p-tolualdehyde4'-trifluoromethyl benzaldehyde4-trifluoromethyl-benzaldehydeEINECS 207-240-7
Database identifiers
- CAS
455-19-6- PubChem CID
- 67996
- DTXSID
DTXSID0060016- ChEMBL
CHEMBL4473405- ChEBI
CHEBI:156309- EC Number
- 207-240-7
- Nikkaji
- J43.130C
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
- Formal charge
- 0
- Complexity
- 156
Physicochemical properties
- Melting point
- 1 · 1-2°C
- Boiling point
- 66 · 66-67 °C13 mm Hg(lit.)
- Density
- 1.275 g/mL · 1.275 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.463(lit.)
- Flash point
- 150 °F · 150 °F
- storage temp.
- 2 · Inert atmosphere,2-8°C
- solubility
- 1.5 g/l · 1.5g/l
- form
- Liquid
- Specific Gravity
- 1.275 · 1.275
- color
- Clear colorless to yellow
- Water Solubility
- 1.5 g/L · Soluble in water. 1.5 g/L at 20°C
- Sensitive
- Air Sensitive
- BRN
- 1101680 · 1101680
- InChI
- 1S/C8H5F3O/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-5H
- InChIKey
- BEOBZEOPTQQELP-UHFFFAOYSA-N
- SMILES
- [H]C(=O)c1ccc(cc1)C(F)(F)F
- CAS DataBase Reference
- 455 · 455-19-6(CAS DataBase Reference)
- NIST Chemistry Reference
- 3 C6H4CHO · p-CF3C6H4CHO(455-19-6)
- EPA Substance Registry System
- 4 · Benzaldehyde, 4-(trifluoromethyl)- (455-19-6)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319
- Precautionary statements
- 264 · P264-P270-P280-P301+P312-P302+P352-P305+P351+P338
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- F
- 10 · 10-23
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HazardClass
- IRRITANT, AIR SENSITIVE
- HS Code
- 29130000 · 29130000
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (16.4%): 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 55 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information4-(Trifluoromethyl)-benzaldehyde: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (16.4%)
Safety data
- F
- 10-23
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29130000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- hazard_class
- IRRITANT, AIR SENSITIVE
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302-H315-H319
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P264-P270-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzaldehyde, 4-(trifluoromethyl)-: ACTIVE
Applications
Uses4-(Trifluoromethyl)benzaldehyde is a reactant that has been used in the preparation of N,N''-(Arylmethylene)bisamides with cytotoxic activity as anti cancer agents.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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]
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INTATRADE GmbH+49 3493/605464 · [email protected]
宁太化工（山东）有限公司15314216173
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
上海赫文斯化工有限公司15721252604 17321035817 · [email protected]
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科瑞迪化学400-821-5857 021-64326257 · [email protected]
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嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
上海攀鸿化工科技有限公司021-56491756 13512199871 · [email protected]
泰州市鑫泓川新材料有限公司18651157028 18651157028
孝感深远化工有限公司15527621225; 15527621225 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
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河南多贝化工有限公司0370-2785118 17550508557 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
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北京伊诺凯科技有限公司400-810-7969 010-59572699 · [email protected]
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TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
Labex Corporation+91-11-26135922 or +91-11-46160359 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
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上海睿升化工科技有限公司+86-021-50935922
苏州安尼康药物研发有限公司0512-69369885 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
无锡中坤生化科技有限公司+86 0510-85629785
上海洪创医药科技有限公司18151128828 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 4008675858 · [email protected]
北京环宇世纪化学科技有限公司hysj_bj.com
上海湄水化工科技有限公司021-60549325 18616193163
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
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安徽科迪达化工有限公司0554-2106669 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
Additional notes
DefinitionChEBI: 4-(trifluoromethyl)benzaldehyde is a member of benzaldehydes.
Related reactions
298 records
Linked notes
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