Basic information
- Standard SMILES
N#CCc1cccc(C(F)(F)F)c1- InChIKey
JOIYKSLWXLFGGR-UHFFFAOYSA-N- Molecular formula
- C9H6F3N
- Average molar mass
- 185.15 g/mol
- Monoisotopic mass
- 185.04523385
Names & identifiers
- Preferred name
- m-Trifluoromethylphenylacetonitrile
- IUPAC
- 2-[3-(trifluoromethyl)phenyl]acetonitrile
- English name
- 3-Trifluoromethylbenzylcyanide
- Molecular formula
- C9H6F3N
- Molecular weight
- 185.15
Names & synonyms
2338-76-33-(Trifluoromethyl)phenylacetonitrile2-[3-(trifluoromethyl)phenyl]acetonitrileBenzeneacetonitrile, 3-(trifluoromethyl)-m-Trifluoromethylphenylacetonitrile3-(Trifluoromethyl)benzyl cyanidem-Trifluoromethylbenzyl cyanide[3-(Trifluoromethyl)phenyl]acetonitrile3-(Trifluoromethyl)benzeneacetonitrile1-(3-(trifluoromethyl)phenyl)acetonitrile3-Trifluormethylbenzylcyanidem-(Trifluoromethyl)benzylcyanide
Show more names
3-TRIFLUOROMETHYLBENZYLNITRILETrifluoromethyl benzene acetonitrile3-(Trifluoromethyl)ohenylacetonitrileM-(TRIFLUOROMETHYL)PHENYLACETONITRILE(a,a,a-Trifluoro-m-tolyl)acetonitrileMETA-TRIFLUOROMETHYLPHENYLACETONITRILE
BRN 0909640EINECS 219-053-8Z3BI56GK28Acetonitrile, (.alpha.,.alpha.,.alpha.-trifluoro-m-tolyl)-2-(3-(trifluoromethyl)phenyl)acetonitrile(.alpha.,.alpha.,.alpha.-Trifluoro-m-tolyl)acetonitrile(3-(TRIFLUOROMETHYL)PHENYL)ACETONITRILEAcetonitrile, (alpha,alpha,alpha-trifluoro-m-tolyl)-
Database identifiers
- CAS
2338-76-3- PubChem CID
- 75360
- DTXSID
DTXSID9044617- ChEMBL
CHEMBL3560055- UNII
- Z3BI56GK28
- EC Number
- 219-053-8
- Nikkaji
- J31.179K
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 213
Experimental & physicochemical properties
Collision Cross Section129.1 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID9044617]
Physicochemical properties
- Boiling point
- 92 · 92-93 °C4 mm Hg(lit.)
- Density
- 1.187 g/mL · 1.187 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.4565(lit.)
- Flash point
- 120 °F · 120 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- clear liquid
- color
- Colorless to Almost colorless
- Specific Gravity
- 1.187 · 1.187
- BRN
- 909640 · 909640
- Exposure limits
- 25 mg/m3 · NIOSH: IDLH 25 mg/m3
- InChI
- InChI=1S/C9H6F3N/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,6H,4H2
- InChIKey
- JOIYKSLWXLFGGR-UHFFFAOYSA-N
- SMILES
- C1(CC#N)=CC=CC(C(F)(F)F)=C1
- CAS DataBase Reference
- 2338 · 2338-76-3(CAS DataBase Reference)
- FDA UNII
- 3 BI56GK28 · Z3BI56GK28
- NIST Chemistry Reference
- 3 · Benzeneacetonitrile, 3-(trifluoromethyl)-(2338-76-3)
- EPA Substance Registry System
- 3 · Benzeneacetonitrile, 3-(trifluoromethyl)- (2338-76-3)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Warning
- Hazard statements
- 226 · H226-H302+H312+H332-H315-H319-H335
- Precautionary statements
- 210 · P210-P280-P301+P312-P303+P361+P353-P304+P340+P312-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn,Xi
- Risk Statements
- 10 · 10-20/21/22-36/37/38
- Safety Statements
- 16 · 16-26-27-36/37/39
- RIDADR
- 1993 · UN 1993 3/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 1820000 · CY1820000
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- III
- HS Code
- 29269090 · 29269090
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Warning
H226 (91.8%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (91.8%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- CY1820000
- ridadr
- UN 1993 3/PG 3
- hs_code
- 29269090
- risk_code
- 10-20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 16-26-27-36/37/39
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H226-H302+H312+H332-H315-H319-H335
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
- Precautionary statements
- P210-P280-P301+P312-P303+P361+P353-P304+P340+P312-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzeneacetonitrile, 3-(trifluoromethyl)-: ACTIVE
Applications
Uses3-(Trifluoromethyl)phenylacetonitrile may be used in chemical synthesis studies.
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]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
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]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
上海德默医药科技有限公司400-021-7337 2355568890 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
石家庄斯迪亚诺精细化工有限公司0311-89250318 13582355795 · [email protected]
Allfluoro Pharmaceutical Company Limited+86-400-0216110 +86-15958047586 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海钰康生物科技有限公司+86-18930848214 +86-021-56762820 · [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]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
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四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
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江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
卡迪亚医药科技有限公司0371-86615086 18203638366 0371-86159066 13526786601
深圳康特腾科技有限公司86-0755-86635001 · [email protected]
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Clearsynth Labs Limited+91-22-26355700 · [email protected]
北京环宇世纪化学科技有限公司hysj_bj.com
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
安徽科迪达化工有限公司0554-2106669 · [email protected]
天津安浩生物科技有限公司[email protected]
杭州杰恒化工有限公司0571-87396432 · [email protected]
上海纳谦化学科技有限公司13598610367 13598610367 · [email protected]
常州天瑞医药科技有限公司0519-85386832 13382812559 · [email protected]
上海嵩爰化工科技有限公司010-1234567 18521000990 · [email protected]
南京恰风和医药科技有限公司025-57018978 18251899859 · [email protected]
上海有朋化工有限公司021-69005955 13701776567 · [email protected]
上海凯赛化工有限公司021-33516722 13701817765 · [email protected]
上海彤源化工有限公司021-021-69182866 13701855675 · [email protected]
上海容立化学科技有限公司021-69992220 13701886816 · [email protected]
上海康拓化工有限公司021-69185552 13701777608 · [email protected]
湖北巨胜科技有限公司027-59599241 18871490274 · [email protected]
池州凯隆进出口贸易有限公司[email protected]
Related reactions
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