Basic information
- CAS
91563-80-3- Standard SMILES
CCN(CC)c1ccc(C(=O)OC)cc1- InChIKey
NRZLHHHHUNKJOP-UHFFFAOYSA-N- Molecular formula
- C12H17NO2
- Average molar mass
- 207.27 g/mol
- Monoisotopic mass
- 207.12592879
Names & identifiers
- Preferred name
- Methyl 4-(diethylamino)benzoate
- IUPAC
- methyl 4-(diethylamino)benzoate
- English name
- METHYL 4-DIETHYLAMINOBENZOATE
- Molecular formula
- C12H17NO2
- Molecular weight
- 207.27
Names & synonyms
91563-80-3methyl 4-(diethylamino)benzoateDTXSID90408192RefChem:355449DTXCID40359044METHYL 4-DIETHYLAMINOBENZOATEMETHYL4-DIETHYLAMINOBENZOATE4-Diethylaminobenzoic acid methyl esterSCHEMBL65794NRZLHHHHUNKJOP-UHFFFAOYSA-NMFCD00189408STK426308
Show more names
RARECHEM AL BF 00804-diethylaminomethyl benzoate
AKOS003278241AS-61648CS-0321859ST504070184-(N,N-diethylamino)benzoic acid methyl esterBenzoic acid, 4-(diethylamino)-, methyl esterD93194F724016
Database identifiers
- CAS
91563-80-3- PubChem CID
- 5086469
- DTXSID
DTXSID90408192- EC Number
- 677-330-2
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 194
Physicochemical properties
- Boiling point
- 312.4 · 312.4±25.0 °C(Predicted)
- Density
- 1.045 · 1.045±0.06 g/cm3(Predicted)
- pka
- 4.09 · 4.09±0.32(Predicted)
- CAS DataBase Reference
- 91563 · 91563-80-3
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Safety data
- risk_code
- 36/37/38
- safety_code
- 26-37
Chemistry & industry
Suppliers22 total
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
苏州维塔力生物医药有限公司512-68242903 13916956214 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
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]
湖北广奥生物科技有限公司027-02702759223056 18162699093 · [email protected]
天津狄克特科技有限公司22-58627059 13920586291 · [email protected]
湖北成海化工有限公司027-59220433 18327245847 · [email protected]
湖北齐飞医药化工有限公司027-59322506 18071128681 · [email protected]
广州市金华大化学试剂有限公司020-84383047 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 19370895928 · [email protected]
湖北摆渡化学有限公司027-59106051 13627137652 · [email protected]
湖北信康医药化工有限公司027-027-59308705 18871579363 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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