Basic information
- CAS
7153-22-2- Standard SMILES
CCOC(=O)c1ccc(C#N)cc1- InChIKey
JLSSWDFCYXSLQX-UHFFFAOYSA-N- Molecular formula
- C10H9NO2
- Average molar mass
- 175.18 g/mol
- Monoisotopic mass
- 175.06332853
Names & identifiers
- Preferred name
- Ethyl 4-cyanobenzoate
- IUPAC
- ethyl 4-cyanobenzoate
- English name
- Ethyl 4-cyanobenzoate
- Molecular formula
- C10H9NO2
- Molecular weight
- 175.18
Names & synonyms
Ethyl 4-cyanobenzoate7153-22-2Benzoic acid, 4-cyano-, ethyl esterDTXSID10221769EINECS 230-500-6NSC 626894-Cyanobenzoic acid, ethyl esterBENZOIC ACID,4-CYANO,ETHYL ESTERRefChem:138762DTXCID90144260230-500-6InChI=1/C10H9NO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2H2,1H
Show more names
RARECHEM AL BI 0074ethyl cyanobenzoateEthyl p-cyanobenzoateEthyl 4-cyanobenzoate 99%Ethyl 4-cyanobenzoate,99%Ethyl 4-cyanobenzoate, 97.5%P-CYANOBENZOIC ACID ETHYL ESTER
JLSSWDFCYXSLQX-UHFFFAOYSA-NBenzoic acid, 4-cyano-,ethyl esterMFCD000018244-cyanobenzoic acid ethyl esterp-cyano ethyl benzoate4-Cyano-benzoic acid ethyl esterNSC62689NSC-62689
Database identifiers
- CAS
7153-22-2- PubChem CID
- 81589
- DTXSID
DTXSID10221769- EC Number
- 230-500-6
- Nikkaji
- J227.417E
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 50.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 220
Experimental & physicochemical properties
Kovats Retention Index1393
Physicochemical properties
- Melting point
- 52 · 52-54 °C (lit.)
- Boiling point
- 140 °C/11mmHg · 140°C/11mmHg(lit.)
- Density
- 1.1999 · 1.1999 (rough estimate)
- refractive index
- 1.506 · 1.5060 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- color
- White to Almost white
- λmax
- 263 nm · 263nm(lit.)
- InChI
- 1S/C10H9NO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2H2,1H3
- InChIKey
- JLSSWDFCYXSLQX-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1ccc(cc1)C#N
- CAS DataBase Reference
- 7153 · 7153-22-2(CAS DataBase Reference)
- NIST Chemistry Reference
- 4 · Ethyl 4-cyanobenzoate(7153-22-2)
- 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,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36-36/37/39
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29269090 · 29269090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): 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 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (97.5%): 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 40 reports by companies from 3 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 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (100%)；STOT SE 3 (97.5%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29269090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-36-36/37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Hazard Classifications
- Acute 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
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers94 total
陕西凯尔凯医药科技有限公司029-2148545164 17392779578 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [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]
Sinco Pharmachem (ShenZhen) R&D Co., Ltd.+86-18603013401 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
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河南多贝化工有限公司0370-2785118 17550508557 · [email protected]
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深圳菲斯生物科技有限公司0755-83725350 13380397412 · [email protected]
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Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
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上海岚克医药科技发展有限公司0086-21-58956006
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上海傲广生物科技有限公司1735-4997695 17715859063
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苏州敬同药业有限公司13675155016 · [email protected]
河南久化生物科技有限公司15738884691 153248764872949584887 237654463 · [email protected]
上海策嵘生物科技有限公司（定制合成实验室）13062833949 · [email protected]
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杭州摩库生物医药科技有限公司400-711-5280 86-571-81025280 · [email protected]
Related reactions
26 records
Compound notes
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