Basic information
- CAS
1938-61-0- Standard SMILES
Cc1ccc2c(c1)C(=O)OC2=O- InChIKey
ZOXBWJMCXHTKNU-UHFFFAOYSA-N- Molecular formula
- C9H6O3
- Average molar mass
- 162.14 g/mol
- Monoisotopic mass
- 162.03169405
Names & identifiers
- Preferred name
- 4-Methylphthalic anhydride
- IUPAC
- 5-methyl-2-benzofuran-1,3-dione
- English name
- 4-Methylphthalic anhydride
- Molecular formula
- C9H6O3
- Molecular weight
- 162.14
Names & synonyms
4-Methylphthalic anhydride5-METHYLISOBENZOFURAN-1,3-DIONE5-Methyl-2-benzofuran-1,3-dione1,3-Isobenzofurandione, 5-methyl-Phthalic anhydride, 4-methyl-2P2740FPCKDTXSID50278051938-61-0EINECS 243-073-6UNII-2P2740FPCK4-methylphthalic acid anhydrideDTXCID307805
Show more names
Ethyl-2-benzofuran4-Methylphthalic4-Methylphthalic anhResorcinol dibenzoate4-Methylphalic Anhydride4-MethylphthalicAnhydride>5-methyl-3-isobenzofurandione4-Methylphthalic anhydride,96%
RefChem:99929Phthalic anhydride, 4methyl5Methylisobenzofuran1,3dione4Methylphthalic acid anhydride1,3Isobenzofurandione, 5methyl243-073-6ZOXBWJMCXHTKNU-UHFFFAOYSA-N19438-61-0
Database identifiers
- CAS
1938-61-0、19438-61-0- PubChem CID
- 88069
- DTXSID
DTXSID5027805- ChEMBL
CHEMBL1882541- UNII
- 2P2740FPCK
- EC Number
- 243-073-6
- Nikkaji
- J27.890D
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 234
Experimental & physicochemical properties
PolymersPlastics & Rubber -> Acid Anhydrides, Cyclic
Physical DescriptionOff-white to tan chips; [Acros Organics MSDS]
Physicochemical properties
- Melting point
- 90 · 90-92 °C(lit.)
- Boiling point
- 295 °C · 295 °C(lit.)
- Density
- 1.2599 · 1.2599 (rough estimate)
- refractive index
- 1.538 · 1.5380 (estimate)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- form
- Flakes or Crystalline Powder
- color
- White to yellow-orange
- Water Solubility
- insoluble
- Henry's Law Constant
- 1.4 · 1.4×100 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- InChI
- InChI=1S/C9H6O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h2-4H,1H3
- InChIKey
- ZOXBWJMCXHTKNU-UHFFFAOYSA-N
- SMILES
- C1(=O)C2=C(C=C(C)C=C2)C(=O)O1
- CAS DataBase Reference
- 19438 · 19438-61-0(CAS DataBase Reference)
- FDA UNII
- 2 P2740FPCK · 2P2740FPCK
- NIST Chemistry Reference
- 4 · 4-Methylphthalic anhydride(19438-61-0)
- EPA Substance Registry System
- 1 · 1,3-Isobenzofurandione, 5-methyl- (19438-61-0)
- UNSPSC Code
- 12162002 · 12162002
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39-36-36/37/39
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 29173990 · 29173990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 2.2% (1 of 46) of reports.
Warning
H315 (97.8%): 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 46 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryAn irritant; [Acros Organics MSDS] See Phthalic anhydride, Tetrahydromethylphthalic anhydride, and Methyltetrahydrophthalic anhydride.
Hazard Classes and CategoriesSkin Irrit. 2 (97.8%)
Toxicology
Adverse EffectsAsthma - Reversible bronchoconstriction (narrowing of bronchioles) initiated by the inhalation of irritating or allergenic agents.
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29173990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39-36-36/37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,3-Isobenzofurandione, 5-methyl-: ACTIVE
Applications
Uses4-Methylphthalic anhydride (4-MPA) is mainly used as an important intermediate in the synthesis of herbicides, especially several cereal herbicides, and can also be used as an intermediate in the synthesis of dyes.
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]
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Related reactions
59 records
Compound notes
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