Basic information
- CAS
658-99-1- Standard SMILES
N#CCc1ccc(F)c(F)c1- InChIKey
GNPYERUNJMDEFQ-UHFFFAOYSA-N- Molecular formula
- C8H5F2N
- Average molar mass
- 153.13 g/mol
- Monoisotopic mass
- 153.03900549
Names & identifiers
- Preferred name
- (3,4-Difluorophenyl)acetonitrile
- IUPAC
- 2-(3,4-difluorophenyl)acetonitrile
- English name
- 3,4-Difluorophenylacetonitrile
- Molecular formula
- C8H5F2N
- Molecular weight
- 153.13
Names & synonyms
658-99-1(3,4-Difluorophenyl)acetonitrileEINECS 211-528-8DTXSID10215986RefChem:399293DTXCID40138477211-528-83,4-Difluorophenylacetonitrile2-(3,4-difluorophenyl)acetonitrile3,4-Difluorobenzyl cyanideBenzeneacetonitrile, 3,4-difluoro-MFCD00009974
Show more names
3,4-DifluorobenzTIMTEC-BB SBB0066303,4-Difluorophenylac3,4-Difluorobenzeneacetonitrile3,4-Difluorophenylacetonitrile98%3,4-Difluorophenylacetonitrile,97%3,4-Difluorophenylacetonitrile 98%
SCHEMBL4353763,4-difluorophenyl acetonitrile2-(3,4-difluorophenyl)ethanenitrileDTXSID102(3,4-difluoro-phenyl)-acetonitrileSBB0066303,4-Difluorophenylacetonitrile, 98%AKOS005207087
Database identifiers
- CAS
658-99-1- PubChem CID
- 69572
- DTXSID
DTXSID10215986- EC Number
- 211-528-8
- Nikkaji
- J205.955J
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 172
Physicochemical properties
- Boiling point
- 111 °C · 111°C 13mm
- Density
- 1.244 g/mL · 1.244 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.4844(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- liquid
- color
- Clear, dark yellow
- Specific Gravity
- 1.244 · 1.244
- BRN
- 2575714 · 2575714
- Exposure limits
- 25 mg/m3 · NIOSH: IDLH 25 mg/m3
- InChI
- 1S/C8H5F2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H2
- InChIKey
- GNPYERUNJMDEFQ-UHFFFAOYSA-N
- SMILES
- Fc1ccc(CC#N)cc1F
- CAS DataBase Reference
- 658 · 658-99-1(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06,GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H331-H302+H312+H332-H315-H319-H335
- Precautionary statements
- 304 · P304+P340-P405-P501a-P261-P280-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn,T
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36-36/37
- RIDADR
- 3276 · 3276
- WGK Germany
- 3 · 3
- Hazard Note
- Toxic
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29269090 · 29269090
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (97.8%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (97.8%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.8%)；Acute Tox. 4 (97.8%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (97.8%)；STOT SE 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- 3276
- hs_code
- 29269090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS06,GHS07
- hazard_code
- Xn,T
- hazard_note
- Toxic
- safety_code
- 26-36-36/37
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302-H312-H331-H302+H312+H332-H315-H319-H335
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- 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. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P304+P340-P405-P501a-P261-P280-P305+P351+P338
Chemistry & industry
Applications
Uses3,4-Difluorophenylacetonitrile may be used in chemical synthesis.
Upstream & downstream products
Downstream products
Suppliers100 total
常州帝通化工有限公司+86-0519-88298848 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Changzhou Anxuan Chemical Co., Ltd+86-0519-89882563 +86-18961279162 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [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]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
上海辅欣医药科技有限公司+86-021-021-50872116 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [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]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [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]
上海景颜化工科技有限公司13817811078 · [email protected]
上海泰坦科技股份有限公司400-6009262 15618770481 · [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]
湖北微斯汀科技有限公司027-61182895 13367240285 · [email protected]
Aceschem Inc.+1-817863-6948 +1-（817）863-6948 · [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]
ZHEJIANG JIUZHOU CHEM CO., LTD+86-0576225566889 +86-13454675544 · [email protected]；[email protected]；[email protected]
南京维奥化工有限公司Please Send Email 18652950785 · [email protected]
上海华思格医药科技有限公司13611612777 · [email protected]
武汉泰凯塞科技有限公司027-86697669 13986148687 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
卡迪亚医药科技有限公司0371-86615086 18203638366 0371-86159066 13526786601
上海偕腾生物科技有限公司+86-021-58975553 · [email protected]
上海复青化学科技有限公司13816107857 · [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]
北京奥秘佳得医药科技有限公司+86-13522808617 · [email protected]
上海石洋化工有限公司021-56795766 · [email protected]
上海卓因生物科技有限公司021-61317773 · [email protected]
南京恩德萨生物科技有限公司025-58862853 18915922038 · [email protected]
天津安浩生物科技有限公司[email protected]
上海纳谦化学科技有限公司13598610367 13598610367 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [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]
AN PharmaTech Co Ltd86(21)68097365 · [email protected]
Accela ChemBio Inc.+1(858) 699-3322 · [email protected]
常州言己生物科技有限公司0519-83556355 18015005120 · [email protected]
诺尔凯立科技有限公司86-(0)21-31261262 373522135 · [email protected]
上海圣酮生物医药有限公司15065661979 15065661979 · [email protected]
上海玻尔化学试剂有限公司19102157732 · [email protected]
Related reactions
18 records
Compound notes
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