Basic information
- Standard SMILES
N#Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-]- InChIKey
BQCWLXXZTCLGSZ-UHFFFAOYSA-N- Molecular formula
- C8H3F3N2O2
- Average molar mass
- 216.12 g/mol
- Monoisotopic mass
- 216.014662
Names & identifiers
- Preferred name
- 2-Nitro-4-(trifluoromethyl)benzonitrile
- IUPAC
- 2-nitro-4-(trifluoromethyl)benzonitrile
- English name
- 2-Nitro-4-(trifluoromethyl)benzonitrile
- Molecular formula
- C8H3F3N2O2
- Molecular weight
- 216.12
Names & synonyms
2-Nitro-4-(trifluoromethyl)benzonitrile778-94-94-Cyano-3-nitrobenzotrifluorideBenzonitrile, 2-nitro-4-(trifluoromethyl)-EINECS 212-298-1UNII-E6Z0MKD079E6Z0MKD079DTXSID40228423EC 212-298-1NSC-88323NSC 88323P-TOLUNITRILE, .ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-2-NITRO-
Show more names
4-Cyano-3-NitroBUTTPARK 32\10-732-Nitro-4-fluoromethylbenzonitrile4-Cyano-3-nitrobenzotrifluoride99%4-Cyano-3-nitrobenzotrifluoride 99%2-Nitro-4-trifluoromethylbenzotrile2-Nitro-4-(trifluoromethyl)benzonitrile 99%
RefChem:88673DTXCID60150914P-TOLUNITRILE, ALPHA,ALPHA,ALPHA-TRIFLUORO-2-NITRO-212-298-1BQCWLXXZTCLGSZ-UHFFFAOYSA-N2-nitro-4-trifluoromethylbenzonitrileMFCD00014684TD1112
Database identifiers
- CAS
778-94-9- PubChem CID
- 69902
- DTXSID
DTXSID40228423- UNII
- E6Z0MKD079
- EC Number
- 212-298-1
- Nikkaji
- J193.170I
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 69.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 301
Experimental & physicochemical properties
PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
Physicochemical properties
- Melting point
- 44 · 44-47 °C(lit.)
- Boiling point
- 156 · 156-158 °C18 mm Hg(lit.)
- Density
- 1.5604 · 1.5604 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- solid
- color
- Low-melting
- BRN
- 1882259 · 1882259
- InChI
- InChI=1S/C8H3F3N2O2/c9-8(10,11)6-2-1-5(4-12)7(3-6)13(14)15/h1-3H
- InChIKey
- BQCWLXXZTCLGSZ-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC=C(C(F)(F)F)C=C1[N+]([O-])=O
- CAS DataBase Reference
- 778 · 778-94-9(CAS DataBase Reference)
- FDA UNII
- 6 Z0MKD079 · E6Z0MKD079
- NIST Chemistry Reference
- 4 · 4-Cyano-3-nitrobenzotrifluoride(778-94-9)
- 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,T,Xn
- Risk Statements
- 36 · 36/37/38-20/21/22-36/38
- Safety Statements
- 26 · 26-36-36/37/39-36/37
- RIDADR
- 3276 · 3276
- WGK Germany
- 3 · 3
- Hazard Note
- Harmful
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29269090 · 29269090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (20.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 16-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/13831
Hazard Classes and CategoriesAcute Tox. 4 (20.4%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- 3276
- hs_code
- 29269090
- risk_code
- 36/37/38-20/21/22-36/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,T,Xn
- hazard_note
- Harmful
- safety_code
- 26-36-36/37/39-36/37
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses2-Nitro-4-(trifluoromethyl)benzonitrile was used in the preparation of 2-nitro-4-(trifluoromethyl)benzaldehyde.
Upstream & downstream products
Downstream products
Suppliers50 total
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
广州佳途科技股份有限公司81960175 18933936954 · [email protected]
青岛和兴精细化学有限公司0532-66915948
上海腾准生物科技有限公司19821570922 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
山东德信精细化工有限公司18553366272
INTATRADE GmbH+49 3493/605464 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
上海赫文斯化工有限公司15721252604 17321035817 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
Allfluoro Pharmaceutical Company Limited+86-400-0216110 +86-15958047586 · [email protected]
常州安轩化工有限公司13912302692 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海景颜化工科技有限公司13817811078 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
上海泰坦科技股份有限公司400-6009262 15618770481 · [email protected]
湖北广奥生物科技有限公司027-02702759223056 18162699093 · [email protected]
湖北成海化工有限公司027-59220433 18327245847 · [email protected]
南京唯博特医药科技有限公司18066048793; 18014498793 · [email protected]
武汉艾瑞尔化学科技有限公司18986259541 18986259541 · [email protected]
深圳康特腾科技有限公司86-0755-86635001 · [email protected]
越林试剂021-62960152 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
上海卓因生物科技有限公司021-61317773 · [email protected]
上海马氏化学科技有限公司19916721580 · [email protected]
南京多隆生物科技有限公司18905173768 · [email protected]
常州天瑞医药科技有限公司0519-85386832 13382812559 · [email protected]
南京恰风和医药科技有限公司025-57018978 18251899859 · [email protected]
上海拓目化工有限公司13391076197 · [email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
Nantong Haigine Pharma Technology Co., Ltd0086-513-86266699
上海昕凯医药科技有限公司21-619849051-1 18521059765 · [email protected]
上海皓之翔生物科技有限公司（原上海拓青化工有限公司）526763801 13301653310 · [email protected]
厦门志信化学有限公司+86-5922680277 +86-13806087780 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
南京普鑫医药科技有限公司17366295326 · [email protected]
箴德化工科技（上海）有限公司15601952568 · [email protected]
武汉凯威斯科技有限公司027-67849912 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 +86-17392587031 · [email protected]
上海玖巨化工科技有限公司021-54290889 18117093889;17717355955 · [email protected]
Related reactions
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