Basic information
- CAS
1798-09-0- Standard SMILES
COc1cccc(CC(=O)O)c1- InChIKey
LEGPZHPSIPPYIO-UHFFFAOYSA-N- Molecular formula
- C9H10O3
- Average molar mass
- 166.17 g/mol
- Monoisotopic mass
- 166.06299418
Overview
3-Methoxyphenylacetic acid is a monocarboxylic acid.
Names & identifiers
- Preferred name
- (3-Methoxyphenyl)acetic acid
- IUPAC
- 2-(3-methoxyphenyl)acetic acid
- English name
- 3-Methoxyphenylacetic acid
- Molecular formula
- C9H10O3
- Molecular weight
- 166.17
Names & synonyms
3-Methoxyphenylacetic acid1798-09-02-(3-methoxyphenyl)acetic acid(3-Methoxyphenyl)acetic acid3-Methoxybenzeneacetic acidACETIC ACID, (m-METHOXYPHENYL)-25XLO0T6MYDTXSID70170865RefChem:503277DTXCID4093356217-282-8Benzeneacetic acid, 3-methoxy-
Show more names
AKOS BBS-00006497RARECHEM AL BO 0124m-Anisyl-acetic AcidAtenolol Impurity 44MethoxyphenylaceticAci3-MeO-phenylacetic acidM-METHOXY-A-TOLUIC ACID3-MethoxyphenylessigsureBetween the Methoxy acid
m-Methoxyphenylacetic acidMFCD00004334(3-Methoxy-phenyl)-acetic acid3-MethoxyphenylaceticAcidm-methoxyphenyl acetic acidUNII-25XLO0T6MY(m-Methoxyphenyl)acetic acid3-Methoxyphenylacetic acid, >=99%
Database identifiers
- CAS
1798-09-0- PubChem CID
- 15719
- DTXSID
DTXSID70170865- ChEMBL
CHEMBL345053- ChEBI
CHEBI:88719- UNII
- 25XLO0T6MY
- EC Number
- 217-282-8
- Nikkaji
- J54.948G
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 156
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Organic Acids
SpringerMaterials PropertiesChemical shift
LogP1.5
Vapor Pressure0.000534 [mmHg]
Physical DescriptionBeige crystalline solid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 65 · 65-69 °C (lit.)
- Boiling point
- 306 °C · 306 °C
- Density
- 1.1708 · 1.1708 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Soluble in Chloroform and Ethyl Acetate.
- form
- Flakes
- pka
- 4.19 · 4.19±0.10(Predicted)
- color
- White to slightly yellow
- Water Solubility
- SLIGHTLY SOLUBLE
- BRN
- 2614004 · 2614004
- InChI
- InChI=1S/C9H10O3/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
- InChIKey
- LEGPZHPSIPPYIO-UHFFFAOYSA-N
- SMILES
- C1(CC(O)=O)=CC=CC(OC)=C1
- LogP
- 1.5 · 1.500
- CAS DataBase Reference
- 1798 · 1798-09-0(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 25 XLO0T6MY · 25XLO0T6MY
- NIST Chemistry Reference
- 3 · Benzeneacetic acid, 3-methoxy-(1798-09-0)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 318 · H318
- Precautionary statements
- 280 · P280-P305+P351+P338+P310
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- RTECS
- 8940000 · AI8940000
- HazardClass
- IRRITANT
- HS Code
- 29189090 · 29189090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 1 · Eye Dam. 1
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (16.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 67 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: Benzeneacetic acid, 3-methoxy-
Hazards SummaryIntravenous LD50 (mouse) = 180 mg/kg; [RTECS] A skin and strong eye irritant; [Sigma-Aldrich MSDS] See Phenylacetic acid.
Hazard Classes and CategoriesAcute Tox. 4 (16.4%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- AI8940000
- hs_code
- 29189090
- risk_code
- 36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H318
- Hazard Classifications
- Eye Dam. 1
- Precautionary statements
- P280-P305+P351+P338+P310
Chemistry & industry
Applications
UsesA fluorimetric method for the estimation of 4-hydroxy-3-methoxyphenylacetic acid (homovanillic acid) has been developed and applied to normal brain tissue. The presence of homovanillic acid in the caudate nucleus of normal animals of several species has been demonstrated.
Upstream & downstream products
Upstream raw materials
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]
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]
武汉易泰科技有限公司上海分公司18930552037 · [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]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海相辉医药科技有限公司13761987713 · [email protected]
嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
孝感深远化工有限公司15527621225; 15527621225 · [email protected]
苏州施亚生物科技有限公司86(512)5235 8471 17715136450 · [email protected]
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]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
南京维奥化工有限公司Please Send Email 18652950785 · [email protected]
斯百全化学（上海）有限公司021-021-021-67601398-809-809-809 15221380277 · [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]
上海遐瑞医药科技有限公司+86 21 61551611
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
上海健超生物科技有限公司150-2103-5486 18017383231 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
卡迪亚医药科技有限公司0371-86615086 18203638366 0371-86159066 13526786601
上海贤鼎生物科技有限公司4009209199 · [email protected]
上海睿升化工科技有限公司+86-021-50935922
上海皋翔化工有限公司021-57816257 18930243658 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 4008675858 · [email protected]
北京环宇世纪化学科技有限公司hysj_bj.com
上海湄水化工科技有限公司021-60549325 18616193163
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]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [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]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
广拓化学（上海）有限公司021-60899189-8001 18918189673 · [email protected]
上海御略医药科技有限公司021-60345187 13671753212 · [email protected]
Additional notes
DefinitionChEBI: 3-Methoxyphenylacetic acid is a monocarboxylic acid.
Related reactions
89 records
Compound notes
Loading…