Basic information
- Standard SMILES
Cc1ccc(CC#N)cc1- InChIKey
RNHKXHKUKJXLAU-UHFFFAOYSA-N- Molecular formula
- C9H9N
- Average molar mass
- 131.17 g/mol
- Monoisotopic mass
- 131.07349929
Names & identifiers
- Preferred name
- p-Tolylacetonitrile
- IUPAC
- 2-(4-methylphenyl)acetonitrile
- English name
- 4-Methylbenzyl cyanide
- Molecular formula
- C9H9N
- Molecular weight
- 131.17
Names & synonyms
4-Methylbenzyl cyanide2947-61-74-Methylphenylacetonitrilep-Tolylacetonitrilep-Methylbenzyl cyanideBenzeneacetonitrile, 4-methyl-4-MethylbenzeneacetonitrileAcetonitrile, p-tolyl-5LWN3C33SMDTXSID90183674EINECS 220-963-2RefChem:858246
Show more names
α-Cyano-p-xyleneP-TOLYACETONITRILE4-TOLYLACETONITRILEP-TOLUYLACETONITRILEALPHA-CYANO-P-XYLENE
DTXCID30106165220-963-22-(4-methylphenyl)acetonitrile4-Methylbenzylcyanide(4-methylphenyl)acetonitrile2-(p-tolyl)acetonitrile2-p-tolylacetonitrilep-Xylyl cyanide
Database identifiers
- CAS
2947-61-7- PubChem CID
- 76280
- DTXSID
DTXSID90183674- UNII
- 5LWN3C33SM
- EC Number
- 220-963-2
- Nikkaji
- J148.040E
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 134
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
LogP1.67
Physicochemical properties
- Melting point
- 18 °C · 18 °C(lit.)
- Boiling point
- 242 · 242-243 °C(lit.)
- Density
- 0.992 g/mL · 0.992 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.519(lit.)
- Flash point
- 223 °F · 223 °F
- storage temp.
- Inert atmosphere,Room Temperature
- form
- Liquid
- Specific Gravity
- 0.99 · 0.99
- color
- Clear colorless to faintly yellow
- BRN
- 1099645 · 1099645
- Exposure limits
- 25 mg/m3 · NIOSH: IDLH 25 mg/m3
- InChI
- InChI=1S/C9H9N/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6H2,1H3
- InChIKey
- RNHKXHKUKJXLAU-UHFFFAOYSA-N
- SMILES
- C1(CC#N)=CC=C(C)C=C1
- CAS DataBase Reference
- 2947 · 2947-61-7(CAS DataBase Reference)
- FDA UNII
- 5 LWN3C33SM · 5LWN3C33SM
- NIST Chemistry Reference
- 4 · Benzeneacetonitrile, 4-methyl-(2947-61-7)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06,GHS07
- Signal word
- Warning
- Hazard statements
- 412 · H412
- Precautionary statements
- 273 · P273-P501
- PPE
- Eyeshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-37/39-36/37-24/25
- RIDADR
- 3276 · UN 3276 6.1/PG 3
- WGK Germany
- 3 · 3
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29269095 · 29269095
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 3 · Aquatic Chronic 3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (12.8%): 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information4-Toluylacetonitrile: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (12.8%)
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 3
- ridadr
- UN 3276 6.1/PG 3
- hs_code
- 29269095
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS06,GHS07
- hazard_code
- Xn
- safety_code
- 26-37/39-36/37-24/25
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- Hazard statements
- H412
- Hazard Classifications
- Aquatic Chronic 3
- Precautionary statements
- P273-P501
Chemistry & industry
Applications
Uses4-Methylbenzyl cyanide is used as an intermediate in fragrances, dyes and pharmaceuticals.
Upstream & downstream products
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]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
Wuhan Chemwonders Technology Inc.027-85778276 · [email protected]
青岛和兴精细化学有限公司0532-66915948
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [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]
衢州明锋化工有限公司0570-3062502 13819002126;13819008176 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
Syntechem Co.,Ltd[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]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [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]
Xiamen AmoyChem Co., Ltd+86-86-5926051114 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
北京伊诺凯科技有限公司400-810-7969 010-59572699 · [email protected]
上海特伯化学科技有限公司+86-21-60341587 · [email protected]
上海健超生物科技有限公司150-2103-5486 18017383231 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
越林试剂021-62960152 · [email protected]
苏州亚科科技股份有限公司0512-87182055 13451648594 · [email protected]
上海汇凯化学科技有限公司021-61995394 18916691159 · [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]
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]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
上海石洋化工有限公司021-56795766 · [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]
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]
康迪斯化工(湖北)有限公司13343438265 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
上海博熠生物医药科技有限公司021-021-54331997 18321536537 · [email protected]
武汉鑫儒化工有限公司15927387915 15337108568
厦门志信化学有限公司+86-5922680277 +86-13806087780 · [email protected]
武汉欣扬瑞和化学科技有限公司13720181483 13720181483 · [email protected]
Related reactions
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