Basic information
- CAS
861960-34-1- Standard SMILES
COc1ccc2c(c1)C(CC#N)=CCC2- InChIKey
MGJHVZKRAOYORH-UHFFFAOYSA-N- Molecular formula
- C13H13NO
- Average molar mass
- 199.25 g/mol
- Monoisotopic mass
- 199.09971404
Names & identifiers
- Preferred name
- (7-Methoxy-3,4-dihydronaphthalen-1-yl)acetonitrile
- IUPAC
- 2-(7-methoxy-3,4-dihydronaphthalen-1-yl)acetonitrile
- English name
- 7-methoxy-3,4-dihydro-1-naphthalenylacetonitrile
- Molecular formula
- C13H13NO
- Molecular weight
- 199.25
Names & synonyms
861960-34-1DTXSID00461218(7-Methoxy-3,4-dihydronaphthalen-1-yl)acetonitrileRefChem:405319DTXCID90412037617-813-72-(7-methoxy-3,4-dihydronaphthalen-1-yl)acetonitrile7-methoxy-3,4-dihydro-1-naphthalenylacetonitrile7-METHOXY-3,4-DIHYDRO-1-NAPHTHALENYL-ACETONITRILEMFCD098408847-METHOXY-3,4DIHYDRO-1-NAPHTHALENYLACCETONITRILEAgomelatine Impurity N10
Show more names
3,4-Dihydro-7-Methoxy-1-naphthaleneacetonitrile1-Naphthaleneacetonitrile, 3,4-dihydro-7-methoxy-Hydrocortisone Acetate Impurity 3 (Hydrocortisone Acetate EP Impurity C)7-Methoxy-3,4-Dihydro-1-Naphthalenyl-acetonitrile 7-METHOXY-3,4-DIHYDRO-1-NAPHTHALENYL-ACETONITRILE
(7-Methoxy-3,4-dihydro-1-naphthalenyl)acetonitrileSCHEMBL2285874SCHEMBL30692241MGJHVZKRAOYORH-UHFFFAOYSA-NAKOS006326876BS-18946CS-0317069(7-Methoxy-3,4-dihydro-1-naphthyl)acetonitrile
Database identifiers
- CAS
861960-34-1- PubChem CID
- 11287102
- DTXSID
DTXSID00461218- EC Number
- 617-813-7
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 33 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 299
Physicochemical properties
- Melting point
- 41 · 41-43°C
- Boiling point
- 349.6 · 349.6±42.0 °C(Predicted)
- Density
- 1.091 · 1.091±0.06 g/cm3(Predicted)
- vapor pressure
- 0.001 Pa · 0.001Pa at 25℃
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- Solid
- color
- Off-White
- InChI
- InChI=1S/C13H13NO/c1-15-12-6-5-10-3-2-4-11(7-8-14)13(10)9-12/h4-6,9H,2-3,7H2,1H3
- InChIKey
- MGJHVZKRAOYORH-UHFFFAOYSA-N
- SMILES
- C1(CC#N)C2=C(C=CC(OC)=C2)CCC=1
- LogP
- 2.42 at · 2.42 at 30℃ and pH6.6
- CAS DataBase Reference
- 861960 · 861960-34-1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-P305+P351+P338
- HS Code
- 2926907090 · 2926907090
- REACH Registrations
- Active
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
This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.
Not Classified
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationREACH registered substance: (7-Methoxy-3,4-dihydronaphthalen-1-yl)acetonitrile (EC: 617-813-7)
Hazard Classes and CategoriesNot Classified
Safety data
- hs_code
- 2926907090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- REACH Registrations
- Active
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Description7-methoxy-3,4-dihydro-1-naphthalenylacetonitrile is an impurity standard compound and an intermediate component of agomelatine. It is mainly used in the field of analytical research or organic synthesis.
Uses7-Methoxy-3,4-dihydro-1-naphthalenyl-acetonitrile (cas# 861960-34-1) is a compound useful in organic synthesis.
Suppliers75 total
苏州道澜生物医药科技有限公司15952404857 · [email protected]
湖北海克斯生化有限公司17362916295; 17362916295 · [email protected]
湖北海克斯生化有限公司18696113233
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Sinco Pharmachem (ShenZhen) R&D Co., Ltd.+86-18603013401 · [email protected]
湖北辰心化工有限公司18696113233 · [email protected]
南通菡芳生物科技有限公司[email protected] 18017580634 · [email protected]
Protheragen-ING+86-15618352007 · [email protected]
山东沃德森生物科技有限公司0531-88723173 18596073690 · [email protected]
学研惠（武汉）科技有限公司15727060112 · [email protected]
武汉丰泰威远科技有限公司+86-27-8746-5837 +86-18627785180 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
云南西力生物技术股份有限公司0871-65217109 · [email protected]
武汉罗化科技有限公司13477084141; 13477084141 · [email protected]
苏州启航生物科技有限公司18662190603;18151111370 · [email protected]
杭州云易国科生物科技有限公司18457506494 · [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
成都麦卡希化工有限公司028-85632863 18108198598 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
上海旺瑜生物科技有限公司021-59501308 18321645636 · [email protected]
河南赢创生物科技有限公司15672878902 · [email protected]
上海丽康新材料有限公司+86-16631818819 +86-17736933208 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
深圳菲斯生物科技有限公司0755-83725350 13380397412 · [email protected]
上海石洋化工有限公司021-56795766 · [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]
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上海乾劲化工科技有限公司021-20900665 17321230821 · [email protected]
南京恰风和医药科技有限公司025-57018978 18251899859 · [email protected]
陕西晶和医药科技有限公司029-86062279 13324594253 · [email protected]
上海孚一生物科技有限公司+86 (21) 61124340
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
湖北巨胜科技有限公司027-59599241 18871490274 · [email protected]
武汉峰耀同辉化学制品有限公司027-87466205 15377579727 · [email protected]
厦门志信化学有限公司+86-5922680277 +86-13806087780 · [email protected]
上海德轩医药科技有限公司[email protected] · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
石家庄瑞田生化有限公司15831127780 · [email protected]
EMMX Biotechnology LLC888-539-0666 · [email protected]
成都润泽本土化工有限公司028-88469284 18000562381 · [email protected]
成都叮当时代医药科技有限公司028-86040038 · [email protected]
湖北扬信医药科技有限公司07143299675 13092790750 · [email protected]
上海前衍生物科技有限公司02781293128 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
湖北威德利化学试剂有限公司15871722230 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 400-867-5858;400-867-5858 · [email protected]
成都诺维尔生物医药有限公司028-85255396 18302801538 · [email protected]
Related reactions
26 records
Compound notes
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