Basic information
- CAS
117391-57-8- Standard SMILES
NC(CC(=O)O)c1ccc(Cl)c(Cl)c1- InChIKey
ACJWNKAQMZQVBW-UHFFFAOYSA-N- Molecular formula
- C9H9Cl2NO2
- Average molar mass
- 234.08 g/mol
- Monoisotopic mass
- 233.0010339
Names & identifiers
- Preferred name
- 3-Amino-3-(3,4-dichlorophenyl)propanoic acid
- IUPAC
- 3-amino-3-(3,4-dichlorophenyl)propanoic acid
- English name
- 3-Amino-3-(3,4-dichloro-phenyl)-propionic acid
- Molecular formula
- C9H9Cl2NO2
- Molecular weight
- 234.08
Names & synonyms
117391-57-83-amino-3-(3,4-dichlorophenyl)propanoic acid3-Amino-3-(3,4-dichloro-phenyl)-propionic acid3-(3,4-dichloro-phenyl)-DL-beta-alanineMFCD004628843-amino-3-(3,4-dichlorophenyl)propionic acidBenzenepropanoic acid, beta-amino-3,4-dichloro-STK011965AKOS016043247AB06134SR-01000537420-13-amino-3-(3,4-dichlorophenyl)propanoicacid
Show more names
BIO-FARMA BF000148VITAS-BB TBB000068RARECHEM AK HC T3164-dichloro-phenyl)-DL-beta-alanine3-(3,4-DICHLOROPHENYL)-BETA-ALANINEBenzenepropanoic acid, β-amino-3,4-dichloro-DL-3-AMINO-3-(3,4-DICHLORO-PHENYL)-PROPIONIC ACID
A2424Oprea1_5330153-Amino-3-(3,4-dichloro-phenyl)-propionic acidSCHEMBL5720947DTXSID3034486DTXSID30344868H-beta-DL-Phe(3,4-DiCl)-OHBBL008177
Database identifiers
- CAS
117391-57-8
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 213
Physicochemical properties
- Melting point
- 224 · 224-226°C
- Boiling point
- 371.9 · 371.9±42.0 °C(Predicted)
- Density
- 1.447 · 1.447±0.06 g/cm3(Predicted)
- storage temp.
- Store at Room Tem.
- pka
- 3.54 · 3.54±0.10(Predicted)
- form
- solid
- InChI
- 1S/C9H9Cl2NO2/c10-6-2-1-5(3-7(6)11)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)
- InChIKey
- ACJWNKAQMZQVBW-UHFFFAOYSA-N
- SMILES
- NC(CC(O)=O)C(C=C1)=CC(Cl)=C1Cl
- CAS DataBase Reference
- 117391 · 117391-57-8(CAS DataBase Reference)
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- hs_code
- 2922498590
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Suppliers35 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
湖南嘉航医药科技有限公司85521272 18229978283 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
石家庄州昆医药科技有限公司0311-83784138 18633934202 · [email protected]
上海昶衍化工科技有限公司021-20242659 18930833303 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 4008675858 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
上海安米克化学品有限公司微信 18019252918 18019252918 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
Related reactions
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Compound notes
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