Basic information
- Standard SMILES
N#Cc1ccc(N=C=O)cc1- InChIKey
TVSXDZNUTPLDKY-UHFFFAOYSA-N- Molecular formula
- C8H4N2O
- Average molar mass
- 144.13 g/mol
- Monoisotopic mass
- 144.03236275
Overview
structure in first source
Names & identifiers
- Preferred name
- 4-Cyanophenyl isocyanate
- IUPAC
- 4-isocyanatobenzonitrile
- English name
- 4-Cyanophenyl isocyanate
- Molecular formula
- C8H4N2O
- Molecular weight
- 144.13
Names & synonyms
4-Cyanophenyl isocyanate4-Isocyanatobenzonitrile40465-45-0Benzonitrile, 4-isocyanato-GOU22OT3BXDTXSID0068230RefChem:98656DTXCID6039766254-934-04-Cyanophenylisocyanatep-Cyanophenyl isocyanateMFCD00037038
Show more names
4-CyanophenylGLAS-0054-Cyanophenyl isocyate4-isocyanato-benzonitril4-CYANOPHENYL ISOCYANATE 95%4-Cyanophenyl isocyanate,95%
4-isocyanatobenzenecarbonitrile4-cyanophenylisocyanatp-cyanophenylisocyanateUNII-GOU22OT3BX4-Isocyanatobenzonitrile #1-cyano-4-isocyanato-benzeneSCHEMBL135741SCHEMBL6303753
Database identifiers
- CAS
40465-45-0- PubChem CID
- 170380
- DTXSID
DTXSID0068230- UNII
- GOU22OT3BX
- EC Number
- 254-934-0
- Nikkaji
- J267.302I
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 53.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 213
Physicochemical properties
- Melting point
- 101 · 101-104 °C (lit.)
- Boiling point
- 262.72 °C · 262.72°C (rough estimate)
- Density
- 1.2851 · 1.2851 (rough estimate)
- refractive index
- 1.49 · 1.4900 (estimate)
- storage temp.
- 2 · 2-8°C
- form
- Crystalline Needles or Solid
- color
- Off-white to beige
- Water Solubility
- insoluble (dec)
- InChI
- 1S/C8H4N2O/c9-5-7-1-3-8(4-2-7)10-6-11/h1-4H
- InChIKey
- TVSXDZNUTPLDKY-UHFFFAOYSA-N
- SMILES
- O=C=Nc1ccc(cc1)C#N
- CAS DataBase Reference
- 40465 · 40465-45-0(CAS DataBase Reference)
- FDA UNII
- 22 OT3BX · GOU22OT3BX
- EPA Substance Registry System
- 4 · Benzonitrile, 4-isocyanato- (40465-45-0)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Danger
- Hazard statements
- 302 · H302+H312+H332-H315-H317-H319-H334-H335
- Precautionary statements
- 261 · P261-P264-P280-P301+P312-P302+P352+P312-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36/37/39
- RIDADR
- 2206 · UN 2206 6.1/PG 3
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- HS Code
- 2929100090 · 2929100090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
- Limited Quantities
- 5 kg · 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 (97.7%): 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 44 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 (97.7%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2206 6.1/PG 3
- hs_code
- 2929100090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xn,Xi
- safety_code
- 26-36/37/39
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H317-H319-H334-H335
- Limited Quantities
- 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. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
- Precautionary statements
- P261-P264-P280-P301+P312-P302+P352+P312-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzonitrile, 4-isocyanato-: INACTIVE
Applications
Uses4-Cyanophenyl isocyanate, also known as 4-isocyanatobenzonitrile, is an aryl isocyanate. It alters the surface of silk sericin in lithium chloride/dimethyl sulfoxide solvent by forming urethane linkages.
General Description4-Cyanophenyl isocyanate, also known as 4-isocyanatobenzonitrile, is an aryl isocyanate. It alters the surface of silk sericin in lithium chloride/dimethyl sulfoxide solvent by forming urethane linkages.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
南京林叶化学试剂有限公司13376084917 13376082704 · [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]
河北枫嘉新材料科技有限公司+86-0311-87836622 +86-18712993135 · [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]
北京索莱宝科技有限公司010-50973130 17801761073 · [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]
上海相辉医药科技有限公司13761987713; 13761987713 · [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]
南京维奥化工有限公司Please Send Email 18652950785 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
上海和宁美生物医药科技有限公司021-18019086215 18019086215 · [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]
陕西麟邦实业有限公司17709134430 · [email protected]
郑州安步防护用具有限公司+86-0371-88006763; +86-15988602810 · [email protected]
苏州腾龙生物医药技术有限公司0731-82251112-821 18974822355 · [email protected]
Xunteng International Trading Co.,Limited—
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
上海湄水化工科技有限公司021-60549325 18616193163
上海笛柏生物科技有限公司400-008-9730,021-54359730 400-008-9730 · [email protected]
郑州阿尔法化工有限公司0371-53732842 15981811963 · [email protected]
湖南华腾制药有限公司400-8592883 · [email protected]
上海孚一生物科技有限公司+86 (21) 61124340
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
天津荣燊化工有限公司18317763565; 18317763565 · [email protected]
湖北源梦生物科技有限公司027-68897569 18120462897 · [email protected]
成都瑞欧克科技有限公司028-64353063 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
Henan Alfa Chemical Co., Ltd+8618339805032 · [email protected]
厦门志信化学有限公司+86-5922680277 +86-13806087780 · [email protected]
Shanghai Famo Biotech Co Ltd+86-36680037 +86-18550473860 · [email protected]
嘉兴市德亿化工有限公司0573-85866609 13325730825 · [email protected]
苏州美石生物科技有限公司1173954148q · [email protected]
安阳鸿蒙新材料有限公司19588588067 · [email protected]
南京普鑫医药科技有限公司17366295326 · [email protected]
湖北源梦生物科技有限公司027-68897569 18120462897 · [email protected]
石家庄康西生物科技有限公司13803336640 · [email protected]
郑州阿尔法化工有限公司0371-53765687 18937137882 · [email protected]
上海思言生物科技有限公司021-50908862，442785678，326799392 18721037013 · [email protected]
Related reactions
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