Basic information
- CAS
4414-88-4- Standard SMILES
N#CCc1nc2ccccc2[nH]1- InChIKey
BWOVACANEIVHST-UHFFFAOYSA-N- Molecular formula
- C9H7N3
- Average molar mass
- 157.17 g/mol
- Monoisotopic mass
- 157.06399722
Names & identifiers
- Preferred name
- 1H-Benzimidazole-2-acetonitrile
- IUPAC
- 2-(1H-benzimidazol-2-yl)acetonitrile
- English name
- 2-(Cyanomethyl)benzimidazole
- Molecular formula
- C9H7N3
- Molecular weight
- 157.17
Names & synonyms
4414-88-4(2-Benzimidazolyl)acetonitrile2-(Cyanomethyl)benzimidazole1H-Benzimidazole-2-acetonitrile2-Cyanomethylbenzimidazole2-(1H-benzimidazol-2-yl)acetonitrile2-(1H-benzo[d]imidazol-2-yl)acetonitrileNSC 525203EINECS 224-574-90AN9A7OY6FBRN 0128461(1H-Benzimidazol-2-yl)acetonitrile
Show more names
1H-benzimidazol-2-ylacetonitrileAKOS BC-150696.0%(GC&AURORA KA-5429IFLAB-BB F0266-2601LABOTEST-BB LT001594632-kyanmethylbenzimidazolCYANOMETHYLBENZIMIDAZOLE
2-CYANOMETHYLBENZ(D)IMIDAZOLEUNII-0AN9A7OY6FNSC-525203DTXSID50634452-BENZIMIDAZOLACETONITRILE2-(1H-BENZO(D)IMIDAZOL-2-YL)ACETONITRILE5-25-04-00286 (Beilstein Handbook Reference)1-H-BENZOIMIDAZOL-2-YL-ACETONITRILE
Database identifiers
- CAS
4414-88-4- PubChem CID
- 20455
- DTXSID
DTXSID5063445- UNII
- 0AN9A7OY6F
- EC Number
- 224-574-9
- Nikkaji
- J26.638H
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 52.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 205
Physicochemical properties
- Melting point
- 200 · 200-205 °C (dec.)(lit.)
- Boiling point
- 271.83 °C · 271.83°C (rough estimate)
- Density
- 1.2279 · 1.2279 (rough estimate)
- refractive index
- 1.533 · 1.5330 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 11.01 · 11.01±0.10(Predicted)
- color
- White to Brown
- Water Solubility
- Insoluble in water.
- BRN
- 128461 · 128461
- Cosmetics Ingredients Functions
- HAIR DYEING
- InChI
- 1S/C9H7N3/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2,(H,11,12)
- InChIKey
- BWOVACANEIVHST-UHFFFAOYSA-N
- SMILES
- N#CCc1nc2ccccc2[nH]1
- CAS DataBase Reference
- 4414 · 4414-88-4(CAS DataBase Reference)
- FDA UNII
- 0 AN9A7OY6F · 0AN9A7OY6F
- EPA Substance Registry System
- 1 H-Benzimidazole-2-acetonitrile · 1H-Benzimidazole-2-acetonitrile (4414-88-4)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-37/39-24/25
- RIDADR
- 3276 · 3276
- WGK Germany
- 3 · 3
- RTECS
- 5650000 · DD5650000
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29332900 · 29332900
- Storage Class
- 13 · 13 - Non Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Toxicity
- 50 ivn-mus: · LD50 ivn-mus: 56 mg/kg CSLNX* NX#04148
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (97.8%): 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.8%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DD5650000
- ridadr
- 3276
- hs_code
- 29332900
- Toxicity
- LD50 ivn-mus: 56 mg/kg CSLNX* NX#04148
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-37/39-24/25
- hazard_class
- 6.1
- Storage Class
- 13 - Non Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1H-Benzimidazole-2-acetonitrile: ACTIVE
Applications
Uses2-Benzimidazoleacetonitrile, is used as a pharmaceutical intermediate. It is also used as an intermediate in organic synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
宁波君龙新材料有限公司0574 88552216 19032109277 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
上海策嵘生物科技有限公司[email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
上海晶抗生物工程有限公司021-54721350 13524668266 · [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]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
Shangchem Co., Ltd.+86-21-68182121
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]
云南西力生物技术股份有限公司0871-65217109 · [email protected]
苏州启航生物科技有限公司18662190603;18151111370 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
厦门欣达诺生物科技有限公司0592-6266840 15750707980 · [email protected]
skychemical Co.Ltd021-20958197 20965099 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
杭州莱晟生物科技有限公司13456210265 · [email protected]
苏州盖德精细材料有限公司0512-66627360 13914021065 · [email protected]
上海源叶生物科技有限公司13636370518 · [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]
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]
越林试剂021-62960152 · [email protected]
上海睿升化工科技有限公司+86-021-50935922
Shenzhen Excellent Biotech Co., Ltd.13480692018 · [email protected]
盐城奥科联合医药科技有限公司0515-89701588 13770166955 · [email protected]
上海宸香医药科技有限公司021-20960837 · [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]
HBCChem, Inc.+1-510-219-6317 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海御略医药科技有限公司021-60345187 13671753212 · [email protected]
天津安浩生物科技有限公司[email protected]
Related reactions
12 records
Compound notes
Loading…