Basic information
- Standard SMILES
COC(=O)C(C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C- InChIKey
CJPQIRJHIZUAQP-UHFFFAOYSA-N- Molecular formula
- C20H23NO3
- Average molar mass
- 325.4 g/mol
- Monoisotopic mass
- 325.1677936
Overview
Methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate is an alanine derivative that is the N-phenylacetyl derivative of methyl N-(2,6-dimethylphenyl)alaninate. It is an alanine derivative, a methyl ester, a carboxamide and an aromatic amide.
Names & identifiers
- Preferred name
- Benalaxyl
- IUPAC
- methyl 2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate
- English name
- Benalaxyl
- Molecular formula
- C20H23NO3
- Molecular weight
- 325.4
Names & synonyms
BENALAXYL71626-11-4Galbenmethyl 2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoateDTXSID3041619M 983418TH6NY90JMethyl N-phenylacetyl-N-2,6-xylyl-DL-alaninateDTXCID1021619Methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)-DL-alaninateAlanine, N-(2,6-dimethylphenyl)-N-(phenylacetyl)-, methyl esterM-9834
Show more names
m9834TF 3675BenalaxyifarmoplantBENALAXYL 0.92Benalaxyl Standardbenalaxyl (bsi,iso)C10440000 Benalaxyl
RefChem:561235CHEBI:3009methyl N-phenylacetyl-N-2,6-xylylalaninate275-728-7Benalaxyl [BSI:ISO]Caswell No. 471ACEINECS 275-728-7methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate
Database identifiers
- CAS
71626-11-4- PubChem CID
- 51369
- DTXSID
DTXSID3041619- ChEMBL
CHEMBL2286691- ChEBI
CHEBI:82777- UNII
- 18TH6NY90J
- EC Number
- 275-728-7
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 46.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 421
Experimental & physicochemical properties
Pesticides
Fungicides
Active substance -> EU Pesticides database: Not approved
Fungicides
Pesticide (Benalaxyl) -> USDA PDB
Endocrine DisruptorsPotential endocrine disrupting compound
Ionization Efficiency
Positive
3.38
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Collision Cross Section171.7 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID3041619]
Physicochemical properties
- Melting point
- 78 · 78-80°C
- Boiling point
- 463.59 °C · 463.59°C (rough estimate)
- Density
- 1.27 · 1.2700
- vapor pressure
- 6.6 x · 6.6 x 10-5 Pa (25 °C)
- refractive index
- 1.5614 · 1.5614 (estimate)
- storage temp.
- 0 · 0-6°C
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- Water Solubility
- 28.6 mg · 28.6 mg l-1 (20 °C)
- pka
- 1.52 · 1.52±0.50(Predicted)
- Merck
- 13 · 13,1028
- BRN
- 3001587 · 3001587
- Henry's Law Constant
- 8.5 · 8.5×101 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- Major Application
- agricultureenvironmental
- InChI
- 1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3
- InChIKey
- CJPQIRJHIZUAQP-UHFFFAOYSA-N
- SMILES
- COC(=O)C(C)N(C(=O)Cc1ccccc1)c2c(C)cccc2C
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 18 TH6NY90J · 18TH6NY90J
- NIST Chemistry Reference
- Benalaxyl(71626-11-4)
- EPA Substance Registry System
- Benalaxyl (71626-11-4)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 9 · GHS09
- Signal word
- Warning
- Hazard statements
- 410 · H410
- Precautionary statements
- 273 · P273-P391-P501
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- N
- Risk Statements
- 50 · 50/53
- Safety Statements
- 60 · 60-61
- RIDADR
- 3077 · UN 3077
- WGK Germany
- 2 · 2
- RTECS
- 5993200 · AY5993200
- HS Code
- 29242990 · 29242990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 1 Aquatic · Aquatic Acute 1Aquatic Chronic 1
- Toxicity
- 50 in · LD50 in rats (mg/kg): 4200 orally; 1100 i.p.; LC50 (96 hr) in rainbow trout: 3.75 mg/l (Bergamaschi)
Safety & regulation
GHS classification
GHS Classification
Warning
H302: Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
Warning
H302 (21.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
Hazard information
Regulatory Information
Commission Regulation No 844/2012
04/58/EC, Reg. (EU) 2017/841, Reg. (EU) 2018/917, Reg. (EU) 2019/707, Reg. (EU) 2020/1280, Reg. (EU) 2020/869, Reg. (EU) No 540/2011
Benalaxyl: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and Categories
Acute Tox. 4 (21.9%)
Hazardous to the aquatic environment (acute) - category 1
Acute Tox. 4
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- rtecs
- AY5993200
- ridadr
- UN 3077
- hs_code
- 29242990
- Toxicity
- LD50 in rats (mg/kg): 4200 orally; 1100 i.p.; LC50 (96 hr) in rainbow trout: 3.75 mg/l (Bergamaschi)
- risk_code
- 50/53
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- hazard_code
- N
- safety_code
- 60-61
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H410
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1
- Precautionary statements
- P273-P391-P501
Chemistry & industry
Uses & manufacturing
Use ClassificationFungicides
Applications
DescriptionBenalaxyl is a fungicide that is widely used but now being phased out in many countries. It has a moderate aqueous solubility, is quite volatile and a low potential for bioaccumulation. It is non-mobile, moderately persistent in soil systems but may be persistent in water systems. It is moderately toxic to mammals but would not be expected to bioaccumulate. It is moderately toxic to most aquatic organisms, honeybees and earthworms but less so to birds.
UsesAgricultural fungicide.
UsesAn acylamino acid fungicide.
UsesBenalaxyl is used for the control of Oomycetes on a wide range of crops, fruit, flowers, ornamentals and turf.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
江苏瑞点药业有限公司15896106238 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
盐城通铭生物科技有限公司15195160625 · [email protected]
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Qingdao Trust Agri Chemical Co.,Ltd+86-008615963231493 +86-008613573296305 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
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上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
Xiamen Eagle Chemical Limited Corporation+86-18900207489 · [email protected]
LUYUNJIA CHEMISTRY XIAMEN LIMITED+86-592-5360779 +86-13055435203
湖北巨胜科技有限公司027-59599241 18871490274 · [email protected]
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厦门志信化学有限公司+86-5922680277 +86-13806087780 · [email protected]
广东翁江化学试剂有限公司0751-2886766 13927870850 · [email protected]
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上海贤鼎生物科技有限公司021-021-52271985 17721149837 · [email protected]
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Shanghai Acmec Biochemical Technology Co., Ltd.+86-18621343501 · [email protected]
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Capot Chemical Co.,Ltd.+86-（0）57185586718 +86-13336195806 · [email protected]
佛山道麒生物科技有限公司18062666947 · [email protected]
医恩医疗系统研发(上海)有限公司021-58958002 18930822973 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
北京坛墨质检科技有限公司010-52889049 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]
Additional notes
DefinitionChEBI: Methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate is an alanine derivative that is the N-phenylacetyl derivative of methyl N-(2,6-dimethylphenyl)alaninate It is an alanine derivative, an aromatic amide, a carboxamide and a methyl ester.
Related reactions
1 records
Linked notes
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