Basic information
- CAS
94-44-0- Standard SMILES
O=C(OCc1ccccc1)c1cccnc1- InChIKey
KVYGGMBOZFWZBQ-UHFFFAOYSA-N- Molecular formula
- C13H11NO2
- Average molar mass
- 213.23 g/mol
- Monoisotopic mass
- 213.07897859
Overview
Benzyl nicotinate is a benzyl ester resulting from the formal condensation of the carboxy group of nicotinic acid with benzyl alcohol. It has been used as a rubefacient. It has a role as a vasodilator agent. It is functionally related to a nicotinic acid.
Names & identifiers
- Preferred name
- Benzyl Nicotinate
- IUPAC
- benzyl pyridine-3-carboxylate
- English name
- Benzyl nicotinate
- Molecular formula
- C13H11NO2
- Molecular weight
- 213.23
Names & synonyms
Benzyl nicotinate94-44-0Nicotinic acid benzyl esterBenzyl pyridine-3-carboxylateRubrimentPycarilPykaryl3-Pyridinecarboxylic acid, phenylmethyl esterPhenylmethyl 3-pyridinecarboxylateDTXSID7046542Pyridine-3-carboxylic acid benzyl esterS497LCF9C9
Show more names
yansuanbianzhiBenzylnicotinatniacinbenzylesterBenzylNicotinate>
DTXCID5026542CHEBI:31268RefChem:118888202-332-3Niacin benzyl esterBenzylnicotinateEstru benzylowego kwasu nikotynowegoBenzyl nicotinate (JAN)
Database identifiers
- CAS
94-44-0- PubChem CID
- 7191
- DTXSID
DTXSID7046542- ChEMBL
CHEMBL209744- ChEBI
CHEBI:31268- UNII
- S497LCF9C9
- EC Number
- 202-332-3
- Nikkaji
- J60.115B
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 39.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 224
Experimental & physicochemical properties
CosmeticsAntistatic
SpringerMaterials PropertiesDielectric constant
LogP2.4
Physicochemical properties
- Melting point
- 24 °C · 24 °C (lit.)
- Boiling point
- 177 °C/8 · 177 °C/8 mmHg (lit.)
- Density
- 1 · 1,1165 g/cm3
- refractive index
- 20 · n20/D 1.570
- Flash point
- 170 °C · 170°C
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Sparingly), Methanol (Slightly)
- form
- 24 °C · 24°C Liquid
- pka
- 3.16 · 3.16±0.10(Predicted)
- color
- Colourless to Light Beige
- Merck
- 14 · 14,6526
- BRN
- 159169 · 159169
- Cosmetics Ingredients Functions
- ANTISTATICSKIN CONDITIONING
- InChI
- 1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2
- InChIKey
- KVYGGMBOZFWZBQ-UHFFFAOYSA-N
- SMILES
- O=C(OCc1ccccc1)c2cccnc2
- LogP
- 2.4 · 2.400
- CAS DataBase Reference
- 94 · 94-44-0(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 497 LCF9C9 · S497LCF9C9
- NIST Chemistry Reference
- Nicotinic acid, benzyl ester(94-44-0)
- EPA Substance Registry System
- 3 · 3-Pyridinecarboxylic acid, phenylmethyl ester (94-44-0)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/38
- Safety Statements
- 26 · 26
- WGK Germany
- 2 · 2
- RTECS
- 850000 · QT0850000
- F
- 8 · 8
- TSCA
- TSCA listed
- HS Code
- 2933399990 · 2933399990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2
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 0.7% (1 of 135) of reports.
Warning
H315 (98.5%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 135 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationBenzyl nicotinate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (98.5%)
Safety data
- F
- 8
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- QT0850000
- hs_code
- 2933399990
- risk_code
- 36/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
Chemistry & industry
Uses & manufacturing
Use ClassificationCosmetics -> Antistatic
General Manufacturing Information3-Pyridinecarboxylic acid, phenylmethyl ester: ACTIVE
Applications
Usesbenzyl nicotinate can increase skin oxygenation—thanks to vasodilatation properties—and help stimulate the healing process of wounded skin. It is an ester form of niacin (vitamin B), benzyl alcohol, and nicotinic acid.
UsesBenzyl nicotinate can be used for the synthesis of benzylpalladium complexes to be used as catalysts for the substitution of olefins with benzylic groups.
UsesThese Secondary Standards are qualified as Certified Reference Materials. These are suitable for use in several analytical applications including but not limited to pharma release testing, pharma method development for qualitative and quantitative analyses, food and beverage quality control testing, and other calibration requirements.
General DescriptionPharmaceutical secondary standards for application in quality control provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards. Benzyl Nicotinate is a medication widely used as a vasodilator, that widens blood vessels. It basically oxygenates and flushes the skin′s capillaries.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北金梭生物科技有限公司00123456789 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [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]
石家庄斯迪亚诺精细化工有限公司0311-89250318 13582355795 · [email protected]
Cangzhou Wanyou New Material Technology Co.,Ltd18631714998 · [email protected]
上海钰康生物科技有限公司+86-18930848214 +86-021-56762820 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [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]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
河南多贝化工有限公司0370-2785118 17550508557 · [email protected]
深圳菲斯生物科技有限公司0755-83725681-603
上海思域化工科技有限公司86-21-34053660 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
上海将来实业股份有限公司021-61552785 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
郑州鸿晟医药科技有限公司0371-0371-13526885213 15637198702 · [email protected]
杭州杰恒化工有限公司0571-87396432 · [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]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
上海凯赛化工有限公司021-33516722 13701817869 · [email protected]
上海彤源化工有限公司021-021-69182866 13701855675 · [email protected]
上海孚一生物科技有限公司+86 (21) 61124340
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]
湖北巨胜科技有限公司027-59599241 18871490274 · [email protected]
池州凯隆进出口贸易有限公司[email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
潍坊市前进精细化工有限公司18753684562 · [email protected]
TargetMol中国（陶术生物）021-021-33632979 15002134094 · [email protected]
Additional notes
DefinitionChEBI: A benzyl ester resulting from the formal condensation of the carboxy group of nicotinic acid with benzyl alcohol. It has been used as a rubefacient.
Related reactions
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Compound notes
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