Basic information
- CAS
5312-97-0- Standard SMILES
COc1ccc(OC)c(C#N)c1- InChIKey
HWAMEJIMXIXLIH-UHFFFAOYSA-N- Molecular formula
- C9H9NO2
- Average molar mass
- 163.17 g/mol
- Monoisotopic mass
- 163.06332853
Names & identifiers
- Preferred name
- 2,5-Dimethoxybenzonitrile
- IUPAC
- 2,5-dimethoxybenzonitrile
- English name
- 2,5-Dimethoxybenzonitrile
- Molecular formula
- C9H9NO2
- Molecular weight
- 163.17
Names & synonyms
2,5-Dimethoxybenzonitrile5312-97-0Benzonitrile, 2,5-dimethoxy-EINECS 226-169-2DTXSID70201209NSC 27019RefChem:82913DTXCID20123700226-169-2HWAMEJIMXIXLIH-UHFFFAOYSA-NMFCD000163754Z9ABJ2RLU
Show more names
2,5-DIMETHOXYBENZONI2,5-Dimethoxybenzonitrile>2-cyanohydroquinone dimethyl ether
NSC-270192,5-dimethoxybenzenecarbonitrileNSC2701925-DimethoxybenzonitrileUNII-4Z9ABJ2RLU2-cyano-1,4-dimethoxybenzeneSCHEMBL1762094SCHEMBL30730992
Database identifiers
- CAS
5312-97-0- PubChem CID
- 79200
- DTXSID
DTXSID70201209- UNII
- 4Z9ABJ2RLU
- EC Number
- 226-169-2
- Nikkaji
- J297.995K
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 42.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 184
Physicochemical properties
- Melting point
- 81 · 81-85 °C (lit.)
- Boiling point
- 288.8 · 288.8±25.0 °C(Predicted)
- Density
- 1.12 · 1.12±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- color
- White to Yellow to Orange
- BRN
- 2691937 · 2691937
- InChI
- 1S/C9H9NO2/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-5H,1-2H3
- InChIKey
- HWAMEJIMXIXLIH-UHFFFAOYSA-N
- SMILES
- COc1ccc(OC)c(c1)C#N
- CAS DataBase Reference
- 5312 · 5312-97-0(CAS DataBase Reference)
- FDA UNII
- 4 Z9ABJ2RLU · 4Z9ABJ2RLU
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS06
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335-H302-H312-H331
- Precautionary statements
- 280 · P280-P304+P340-P405-P501a-P261-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37
- RIDADR
- 3276 · 3276
- WGK Germany
- 3 · 3
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29269090 · 29269090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (11.1%): 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 (11.1%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (97.8%): 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 45 reports by companies from 5 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 (11.1%)；Acute Tox. 4 (11.1%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (11.1%)；STOT SE 3 (97.8%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- 3276
- hs_code
- 29269090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS06
- hazard_code
- Xi
- safety_code
- 26-36/37
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335-H302-H312-H331
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P280-P304+P340-P405-P501a-P261-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers72 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [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]
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]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
湖南嘉航医药科技有限公司85521272 15200744171 · [email protected]
安徽合诺生物科技有限公司0555-2761852
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [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]
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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]
常州安轩化工有限公司13912302692 · [email protected]
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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]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [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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上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
江西弗莱医药科技有限公司15870833005 · [email protected]
南京普鑫医药科技有限公司17366295326 · [email protected]
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广东翁江化学试剂有限公司0751-2886750 13927877953 · [email protected]
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杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
深圳市丽晶生化科技有限公司0755-85201366 18938635012 · [email protected]
Capot Chemical Co.,Ltd.+86-（0）57185586718 +86-13336195806 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 400821072 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
河南奥诗曼生物科技有限公司13761588971 17719817155 · [email protected]
济南药研药物化学有限公司[email protected]
career henan chemical co+86-0371-86658258 · [email protected]
ATK CHEMICAL COMPANY LIMITED+undefined-21-51877795 · [email protected]
台州市创源工业技术有限公司0576-85289468; 13757609826 · [email protected]
Related reactions
6 records
Compound notes
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