Basic information
- CAS
4743-57-1- Standard SMILES
O=C(O)/C=C1\OC(=O)c2ccccc21- InChIKey
XKMGDVJBAWUUDZ-YVMONPNESA-N- Molecular formula
- C10H6O4
- Average molar mass
- 190.15 g/mol
- Monoisotopic mass
- 190.02660867
Names & identifiers
- Preferred name
- Phthalideneacetic acid
- IUPAC
- (2Z)-2-(3-oxo-2-benzofuran-1-ylidene)acetic acid
- English name
- 2-(3-Oxo-1,3-dihydroisobenzofuran-1-yliden)acetic acid
- Molecular formula
- C10H6O4
- Molecular weight
- 190.15
Names & synonyms
PHTHALIDENEACETIC ACIDRefChem:863041654-115-1125213-45-8(2Z)-(3-oxo-2-benzofuran-1(3H)-ylidene)acetic acidAcetic acid, (3-oxo-1(3H)-isobenzofuranylidene)-(Z)-2-(3-Oxoisobenzofuran-1(3H)-ylidene)acetic acid(2Z)-2-(3-oxo-2-benzofuran-1-ylidene)acetic acid2-(3-oxo-1,3-dihydroisobenzofuran-1-yliden)acetic acid2-[(1Z)-3-oxo-1,3-dihydro-2-benzofuran-1-ylidene]acetic acid(2Z)-(3-oxo-2-Benzofuran-1(3H)-ylidene)ethanoic Acid(3-oxo-2-benzofuran-1(3h)-ylidene)acetic acid
Show more names
AKOS B028732AKOS AUF01739BUTTPARK 93\04-19CHEMBRDG-BB 5116485alpha)-phthalanaceticacid,3-oxo-delta(sup3-oxo-delta(sup1,alpha)-phthalanaceticacid(2Z)-2-(3-oxo-1-isobenzofuranylidene)acetic acid
2-(3-Oxoisobenzofuran-1(3H)-ylidene)acetic acid3-Carboxymethylenephthalide(3-Oxo-1(3H)-isobenzofuranylidene)acetic acidAI3-186203-Oxo-delta(sup 1,alpha)-phthalanacetic acid2-(3-oxoisobenzofuranylidene)acetic aciddelta(sup 1,alpha)-Phthalanacetic acid, 3-oxo-(Z)-3-Oxo-1(3H)-isobenzofuranylideneacetic Acid
Database identifiers
- CAS
4743-57-1- PubChem CID
- 736767
- EC Number
- 654-115-1
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 305
Physicochemical properties
- Melting point
- 287 °C · 287 °C
- Boiling point
- 245.64 °C · 245.64°C (rough estimate)
- Density
- 1.1083 · 1.1083 (rough estimate)
- refractive index
- 1.444 · 1.4440 (estimate)
- pka
- 2.74 · 2.74±0.41(Predicted)
- EPA Substance Registry System
- Acetic acid, (3-oxo-1(3H)-isobenzofuranylidene)- (4743-57-1)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H302
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H319-H302
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Chemistry & industry
Suppliers9 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 17389186172 · [email protected]
济南思考化学有限公司0531-0000 · [email protected]
重庆卡兰医药有限公司[email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
2 records
Compound notes
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