Basic information
- Standard SMILES
N#CCc1cccc(F)c1- InChIKey
DEJPYROXSVVWIE-UHFFFAOYSA-N- Molecular formula
- C8H6FN
- Average molar mass
- 135.14 g/mol
- Monoisotopic mass
- 135.04842741
Names & identifiers
- Preferred name
- Benzeneacetonitrile, 3-fluoro-
- IUPAC
- 2-(3-fluorophenyl)acetonitrile
- English name
- 3-Fluorophenylacetonitrile
- Molecular formula
- C8H6FN
- Molecular weight
- 135.14
Names & synonyms
501-00-83-Fluorobenzyl cyanidem-FluorophenylacetonitrileBenzeneacetonitrile, 3-fluoro-3-fluorobenzeneacetonitrile(3-Fluorophenyl)acetonitrileAcetonitrile, (m-fluorophenyl)-EINECS 207-918-2NSC 88318DTXSID4060107RefChem:562960DTXCID3040776
Show more names
m-FluorobenzylcyanideVericiguat Impurity 743-FluorobenzylCyanide>M-FLUOROPHENYLACETONITRILE3-fluoro-benzeneacetonitril3-Fluorophenylacetonitrile 98%
207-918-2InChI=1/C8H6FN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H3-Fluorophenylacetonitrile2-(3-fluorophenyl)acetonitrileM-FLUOROBENZYL CYANIDEMFCD0000190752V7K4FR47NSC-88318
Database identifiers
- CAS
501-00-8- PubChem CID
- 68145
- DTXSID
DTXSID4060107- UNII
- 52V7K4FR47
- EC Number
- 207-918-2
- Nikkaji
- J182.251I
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 147
Physicochemical properties
- Melting point
- 21 °C · 21 °C
- Boiling point
- 113 · 113-114 °C18 mm Hg(lit.)
- Density
- 1.163 g/mL · 1.163 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.502(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to lump to clear liquid
- color
- White or Colorles to Yellow to Orange
- Specific Gravity
- 1.163 · 1.163
- BRN
- 1861071 · 1861071
- Exposure limits
- 25 mg/m3 · NIOSH: IDLH 25 mg/m3
- InChI
- InChI=1S/C8H6FN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2
- InChIKey
- DEJPYROXSVVWIE-UHFFFAOYSA-N
- SMILES
- C1(CC#N)=CC=CC(F)=C1
- CAS DataBase Reference
- 501 · 501-00-8(CAS DataBase Reference)
- FDA UNII
- 52 V7K4FR47 · 52V7K4FR47
- NIST Chemistry Reference
- 3 · Benzeneacetonitrile, 3-fluoro-(501-00-8)
- EPA Substance Registry System
- 3 · Benzeneacetonitrile, 3-fluoro- (501-00-8)
- Symbol(GHS)
- 7 · GHS07,GHS06
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H315-H319-H332-H335-H331
- Precautionary statements
- 304 · P304+P340-P405-P501a-P261-P280-P305+P351+P338
- Hazard Codes
- Xn,Xi,T
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-37/39-24/25-36
- RIDADR
- 3276 · 3276
- WGK Germany
- 3 · 3
- Hazard Note
- Toxic
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29269090 · 29269090
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (95.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (95.9%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 3276
- hs_code
- 29269090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS06
- hazard_code
- Xn,Xi,T
- hazard_note
- Toxic
- safety_code
- 26-37/39-24/25-36
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H302-H312-H315-H319-H332-H335-H331
- Precautionary statements
- P304+P340-P405-P501a-P261-P280-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzeneacetonitrile, 3-fluoro-: INACTIVE
Applications
Uses3-Fluorophenylacetonitrile is a phenylacetonitrile derivative that is mainly used in pharmaceutical manufacturing or organic synthesis. It is used as a pharmaceutical intermediate for Lemborexant. The drug is a dual receptor orexin antagonist (DORA) approved for the treatment of primary insomnia.
Upstream & downstream products
Upstream raw materials
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]
上海毕合生物化学技术有限公司13816464724 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
上海赫文斯化工有限公司15721252604 17321035817 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
Syntechem Co.,Ltd[email protected]
青岛元桦新材料有限公司19015480862; 19015480862 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
太原市瑞和丰科贸有限公司+86 351 7031519 · [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]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
上海钰康生物科技有限公司+86-18930848214 +86-021-56762820 · [email protected]
上海景颜化工科技有限公司13817811078 · [email protected]
嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [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]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
南京维奥化工有限公司Please Send Email 18652950785 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
越林试剂021-62960152 · [email protected]
上海睿升化工科技有限公司+86-021-50935922
Clearsynth Labs Limited+91-22-26355700 · [email protected]
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]
上海将来实业股份有限公司021-61552785 · [email protected]
安徽科迪达化工有限公司0554-2106669 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
日照力德士化工有限公司010-51268198 · [email protected]
郑州鸿晟医药科技有限公司0371-0371-13526885213 15637198702 · [email protected]
美岚实业（上海）有限公司021-58958189 · [email protected]
上海石洋化工有限公司021-56795766 · [email protected]
上海爱蝶实业有限公司021-58957966 18930537195 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
广拓化学（上海）有限公司021-60899189-8001 18918189673 · [email protected]
济南泺合医药技术有限公司86-0531-68658065 15726150375 · [email protected]
天津安浩生物科技有限公司[email protected]
上海永叶生物科技有限公司86-021-61559134 15921386130 · [email protected]
Related reactions
22 records
Linked notes
Loading…