Basic information
- CAS
501-97-3- Standard SMILES
O=C(O)CCc1ccc(O)cc1- InChIKey
NMHMNPHRMNGLLB-UHFFFAOYSA-N- Molecular formula
- C9H10O3
- Average molar mass
- 166.17 g/mol
- Monoisotopic mass
- 166.06299418
Overview
Phloretic acid is a hydroxy monocarboxylic acid consisting of propionic acid having a 4-hydroxyphenyl group at the 3-position. It has a role as a plant metabolite. It is functionally related to a propionic acid. It is a conjugate acid of a phloretate.
Names & identifiers
- Preferred name
- 3-(4-Hydroxyphenyl)propionic acid
- IUPAC
- 3-(4-hydroxyphenyl)propanoic acid
- English name
- 3-(4-Hydroxyphenyl)propionic acid
- Molecular formula
- C9H10O3
- Molecular weight
- 166.17
Names & synonyms
3-(4-Hydroxyphenyl)propionic acid501-97-3Phloretic acid3-(4-Hydroxyphenyl)propanoic acidHydro-p-coumaric acidDihydro-p-coumaric acidBenzenepropanoic acid, 4-hydroxy-4-Hydroxyphenylpropionic acidp-Hydroxyhydrocinnamic acid3-(p-Hydroxyphenyl)propionic acid4-Hydroxybenzenepropanoic acidp-Hydroxyphenylpropionic acid
Show more names
HPPADesaminotyrosinep-hydroxyphenyl-propionic acid3-(para-Hydroxyphenyl)-propionic acidNSC 6559NSC 40949NSC 65596
Hydrocinnamic acid, p-hydroxy-Phloretinic acidbeta-(p-Hydroxyphenyl)propionic acid4-HYDROXYHYDROCINNAMIC ACID6QNC6P18SRDTXSID2075427NSC-40949CHEBI:32980
Database identifiers
- CAS
501-97-3- PubChem CID
- 10394
- DTXSID
DTXSID2075427- ChEMBL
CHEMBL1172560- ChEBI
CHEBI:32980- UNII
- 6QNC6P18SR
- EC Number
- 207-931-3
- Nikkaji
- J1.565B
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 148
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesFusion temperature
LogP1.16
Melting Point129 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 129 · 129-131 °C(lit.)
- Boiling point
- 254.38 °C · 254.38°C (rough estimate)
- Density
- 1.1708 · 1.1708 (rough estimate)
- refractive index
- 1.5286 · 1.5286 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Powder or Granules
- pka
- 4.74 · 4.74±0.10(Predicted)
- color
- Off-white to beige
- Water Solubility
- slightly soluble
- BRN
- 2209841 · 2209841
- InChI
- 1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)
- InChIKey
- NMHMNPHRMNGLLB-UHFFFAOYSA-N
- SMILES
- OC(=O)CCc1ccc(O)cc1
- LogP
- 1.1 · 1.100 (est)
- CAS DataBase Reference
- 501 · 501-97-3(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 6 QNC6P18SR · 6QNC6P18SR
- NIST Chemistry Reference
- 4 · 4-Hydroxyphenylpropionic acid(501-97-3)
- EPA Substance Registry System
- 4 · Benzenepropanoic acid, 4-hydroxy- (501-97-3)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-37/39
- WGK Germany
- 3 · 3
- RTECS
- 5342000 · MW5342000
- Hazard Note
- Irritant
- HS Code
- 29182990 · 29182990
- Storage Class
- 11 · 11 - Combustible Solids
- Toxicity
- 50 intravenous · LD50 intravenous in mouse: 1809mg/kg
Safety & regulation
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 148 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzenepropanoic acid, 4-hydroxy-
Benzenepropanoic acid, 4-hydroxy-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- MW5342000
- hs_code
- 29182990
- Toxicity
- LD50 intravenous in mouse: 1809mg/kg
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36-37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Pharmacology
Metabolism/Metabolites4-hydroxy- 4-Hydroxyphenylpropionic acid is a known human metabolite of 3,4-dihydroxyphenylpropionic acid.
Tissue LocationsKidney
Cellular LocationsCytoplasm
Applications
Uses3-(4-Hydroxyphenyl)propionic acid is uses as pharmaceutical intermediates,it is also used as a sensitive fluorogenic substrate for oxidases such as horseradish peroxidase.
UsesAntioxidant
Upstream & downstream products
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
Syntechem Co.,Ltd[email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
宁波亿诺化学品有限公司86-574-27787657 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
常州安轩化工有限公司13912302692 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
杭州东帆化学有限公司86-0571-85151182
山东西亚化学有限公司13355009207 13355009207 · [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]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
北京泰亚杰科技有限公司021-33690831-8001 13552411790;18616022633 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
北京伊诺凯科技有限公司400-810-7969 010-59572699 · [email protected]
上海特伯化学科技有限公司+86-21-60341587 · [email protected]
南京诺利斯医药科技有限公司13901585132 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
深圳康特腾科技有限公司86-0755-86635001 · [email protected]
越林试剂021-62960152 · [email protected]
上海睿升化工科技有限公司+86-021-50935922
无锡中坤生化科技有限公司+86 0510-85629785
上海汇凯化学科技有限公司021-61995394 18916691159 · [email protected]
成都瑞芬思德丹生物科技有限公司2355253622; 18981954830 · [email protected]
湖北楚烁生物科技有限公司19107272865
苏州爱玛特生物科技有限公司0512-56316828 4008675858 · [email protected]
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]
上海笛柏生物科技有限公司400-008-9730,021-54359730 400-008-9730 · [email protected]
日照力德士化工有限公司010-51268198 · [email protected]
美岚实业（上海）有限公司021-58958189 · [email protected]
上海爱蝶实业有限公司021-58957966 18930537195 · [email protected]
Additional notes
DefinitionChEBI: A hydroxy monocarboxylic acid consisting of propionic acid having a 4-hydroxyphenyl group at the 3-position.
Related reactions
128 records
Compound notes
Loading…