Basic information
- CAS
1758-25-4- Standard SMILES
COc1ccc(OC)c(CC(=O)O)c1- InChIKey
BBZDYQUXRFATHZ-UHFFFAOYSA-N- Molecular formula
- C10H12O4
- Average molar mass
- 196.2 g/mol
- Monoisotopic mass
- 196.07355886
Names & identifiers
- Preferred name
- 2,5-Dimethoxyphenylacetic acid
- IUPAC
- 2-(2,5-dimethoxyphenyl)acetic acid
- English name
- (2,5-Dimethoxyphenyl)acetic acid
- Molecular formula
- C10H12O4
- Molecular weight
- 196.2
Names & synonyms
1758-25-42,5-Dimethoxyphenylacetic acidBenzeneacetic acid, 2,5-dimethoxy-Acetic acid, (2,5-dimethoxyphenyl)-(2,5-Dimethoxyphenyl)-acetic acidEINECS 217-151-5NSC 74696AI3-52356DTXSID1061948Acetic acid, 2,5-dimethoxyphenyl-RefChem:82919DTXCID0035584
Show more names
AKOS BBS-00000244RARECHEM AL BO 0334(2,5-Dimethoxyphenyl)(2,5-Dimethoxy)acetic acid2,5-DIMETHOXY-PHENETHYL ACID2,5-dimethoxy-benzeneaceticaci2,5-dimethoxy-benzeneacetic acid2,5-Dimethoxyphenylacetic Acid >
217-151-5BBZDYQUXRFATHZ-UHFFFAOYSA-NInChI=1/C10H12O4/c1-13-8-3-4-9(14-2)7(5-8)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,122-(2,5-dimethoxyphenyl)acetic acid(2,5-Dimethoxyphenyl)acetic acidMFCD000043222,5-Dimethoxybenzeneacetic acidNSC-74696
Database identifiers
- CAS
1758-25-4- PubChem CID
- 74469
- DTXSID
DTXSID1061948- ChEMBL
CHEMBL1429504- UNII
- PLD2DTB7AN
- EC Number
- 217-151-5
- Nikkaji
- J150.913F
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 193
Physicochemical properties
- Melting point
- 123 · 123-125 °C(lit.)
- Boiling point
- 293.08 °C · 293.08°C (rough estimate)
- Density
- 1.2166 · 1.2166 (rough estimate)
- refractive index
- 1.543 · 1.5430 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 4.03 · 4.03±0.10(Predicted)
- color
- White to Yellow to Green
- InChI
- InChI=1S/C10H12O4/c1-13-8-3-4-9(14-2)7(5-8)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
- InChIKey
- BBZDYQUXRFATHZ-UHFFFAOYSA-N
- SMILES
- C1(CC(O)=O)=CC(OC)=CC=C1OC
- CAS DataBase Reference
- 1758 · 1758-25-4(CAS DataBase Reference)
- NIST Chemistry Reference
- 2 · Acetic acid, 2,5-dimethoxyphenyl-(1758-25-4)
- EPA Substance Registry System
- 2 · Benzeneacetic acid, 2,5-dimethoxy- (1758-25-4)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P304+P340+P312-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xn,Xi
- Risk Statements
- 36 · 36/37/38-22-36/37
- Safety Statements
- 22 · 22-24/25-36/37-26
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- IRRITANT
- HS Code
- 29189900 · 29189900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 STOT · Eye Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (13.3%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (13.3%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29189900
- risk_code
- 36/37/38-22-36/37
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 22-24/25-36/37-26
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H319-H335
- Hazard Classifications
- Eye Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P304+P340+P312-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzeneacetic acid, 2,5-dimethoxy-: INACTIVE
Applications
Uses2,5-Dimethoxybenzeneacetic Acid is a useful reagent for organic synthesis and also a pharmaceutical intermediate.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
湖北蝶化新材料科技有限公司86-18372897-544 18995560451
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上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
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Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
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Related reactions
12 records
Compound notes
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