Basic information
- CAS
52805-46-6- Standard SMILES
COc1ccc(C#N)cc1O- InChIKey
ASQHIJLQYYFUDN-UHFFFAOYSA-N- Molecular formula
- C8H7NO2
- Average molar mass
- 149.15 g/mol
- Monoisotopic mass
- 149.04767847
Names & identifiers
- Preferred name
- 3-Hydroxy-4-methoxybenzonitrile
- IUPAC
- 3-hydroxy-4-methoxybenzonitrile
- English name
- 3-Hydroxy-4-methoxybenzonitrile
- Molecular formula
- C8H7NO2
- Molecular weight
- 149.15
Names & synonyms
3-hydroxy-4-methoxybenzonitrile52805-46-6DTXSID00406725RefChem:502431DTXCID10357577689-783-3BENZONITRILE, 3-HYDROXY-4-METHOXY-MFCD022588545-CYANO-2-METHOXYPHENOL3-hydroxy-4-methoxybenzenecarbonitrilep-Cyanguajacol2-methoxy-5-cyanophenol
Show more names
ISOVANILLONITRILECBI-BB ZERO/0053973-Hydroxy-4-methoxybenzonitril3-Hydroxy-4-methoxy benzonitrile 95+%3-Hydroxy-4-methoxybenzonitrile ISO 9001：2015 REACH3-HYDROXY-4-METHOXYBENZONITRILE (ISOVANILLONITRILE)
XLH7N8BQ9BSCHEMBL3880243-hydroxy-4-methoxy benzonitrileSBB013384STK7819043-Hydroxy-4-methoxybenzolcarbonitrileAKOS005256178AC-5294
Database identifiers
- CAS
52805-46-6- PubChem CID
- 4912822
- DTXSID
DTXSID00406725- UNII
- XLH7N8BQ9B
- EC Number
- 689-783-3
- Nikkaji
- J1.646.358B
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 53.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 172
Physicochemical properties
- Melting point
- 124 °C · 124 °C
- Boiling point
- 300.8 · 300.8±27.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- pka
- 8.59 · 8.59±0.10(Predicted)
- Appearance
- White to off-white Solid
- CAS DataBase Reference
- 52805 · 52805-46-6(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
- HS Code
- 29269090 · 29269090
- REACH Registrations
- Inactive
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301+H311+H331 (50%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: 3-Hydroxy-4-methoxybenzonitrile (EC: 689-783-3)
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- hs_code
- 29269090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- REACH Registrations
- Inactive
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
武汉欣扬瑞和化学科技有限公司13720274133 · [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]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
上海辅欣医药科技有限公司+86-021-021-50872116 · [email protected]
上海德默医药科技有限公司400-021-7337 2355568890 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
安庆奇创药业有限公司18061456370
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
南京圣亿来化工有限公司19951936396 · [email protected]
上海景颜化工科技有限公司13817811078 · [email protected]
嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
上海泰坦科技股份有限公司400-6009262 15618770481 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
上海瀚香生物科技有限公司177-54423994 17754423994 · [email protected]
上海昊锐医药生物科技有限公司021-58388037;21-58388037 13472507714 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
南京诺利斯医药科技有限公司13901585132 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
卡迪亚医药科技有限公司0371-86615086 18203638366 0371-86159066 13526786601
青岛君之道生物技术有限公司0532-87118899 · [email protected]
上海汇凯化学科技有限公司021-61995394 18916691159 · [email protected]
湖北鑫源顺医药化工有限公司13971561712, 13995564702, 027-50664929 · [email protected]
上海将来实业股份有限公司021-61552785 · [email protected]
南京克迪特贸易有限公司025-52164950 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
上海御略医药科技有限公司021-60345187 13671753212 · [email protected]
上海乾劲化工科技有限公司021-20900665 17321230821 · [email protected]
上海永叶生物科技有限公司86-021-61559134 15921386130 · [email protected]
上海双福生物科技有限公司+86-021-58380978 13482386415 · [email protected]
上海洽凡生化科技有限公司+86-021-61654350 · [email protected]
上海有朋化工有限公司021-69005955 13701776567 · [email protected]
北京海力扬化学科技有限公司13718199399 · [email protected]
北京欣赛维化学科技有限公司010-56218822 13717722232 · [email protected]
四川海诺威科技有限公司13708085536 13708085536 · [email protected]
上海凯赛化工有限公司021-33516722 13701817765 · [email protected]
上海彤源化工有限公司021-021-69182866 13701855675 · [email protected]
北京华扬致成科技有限公司13716033033 · [email protected]
上海蓝润化学有限公司021-69515658 ; 69515628 13701998368 · [email protected]
上海容立化学科技有限公司021-69992220 13701886816 · [email protected]
上海康拓化工有限公司021-69185552 13701777608 · [email protected]
南京益冉生物医药科技有限公司13770809694 · [email protected]
Accela ChemBio Inc.+1(858) 699-3322 · [email protected]
海盐迪富化工厂0573-86186729 15957397789
TargetMol中国（陶术生物）021-021-33632979 15002134094 · [email protected]
诺尔凯立科技有限公司86-(0)21-31261262 373522135 · [email protected]
成都瑞欧克科技有限公司028-64353063 · [email protected]
珠海柏瑞医药科技有限公司0756-8699456 13427714006
Related reactions
9 records
Compound notes
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