Basic information
- Standard SMILES
O=C1OCc2ccccc21- InChIKey
WNZQDUSMALZDQF-UHFFFAOYSA-N- Molecular formula
- C8H6O2
- Average molar mass
- 134.13 g/mol
- Monoisotopic mass
- 134.03677943
Overview
2-benzofuran-1(3H)-one is a gamma-lactone that is 1,3-dihydro-2-benzofuran in which the hydrogens at position 1 are replaced by an oxo group. It is a gamma-lactone and a member of 2-benzofurans.
Names & identifiers
- Preferred name
- Phthalide
- IUPAC
- 3H-2-benzofuran-1-one
- English name
- Phthalide
- Molecular formula
- C8H6O2
- Molecular weight
- 134.13
Names & synonyms
PHTHALIDE87-41-21(3H)-Isobenzofuranone1-Phthalanone2-Benzofuran-1(3H)-onePhthalolactone3H-2-benzofuran-1-one3H-isobenzofuran-1-one1,3-dihydro-2-benzofuran-1-oneDTXSID00525942-Hydroxymethylbenzoic acid, gamma-lactoneDTXCID7031167
Show more names
Isobenzofuran-1(3H)-oneISOBENZOFURANONEPhthalidPhthalanoneAKOS 243-03OXOPHTHALANEPhthalide99%
CHEBI:380858VV922U86JNSC-1469FEMA NO. 4195RefChem:173991201-744-01(3H)-Isobenzofuranone, 4,5,6,7-tetrachloro-4,5,6,7-Tetrachloro-1(3H)-isobenzofuranone
Database identifiers
- CAS
87-41-2- PubChem CID
- 6885
- DTXSID
DTXSID0052594- ChEMBL
CHEMBL2391738- ChEBI
CHEBI:38085- UNII
- 8VV922U86J
- EC Number
- 201-744-0
- Nikkaji
- J95.650C
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 153
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Esters, Other
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (2-Hydroxymethylbenzoic acid gamma lactone) -> IFRA transparency List
Pesticides
Agrochemicals -> Pesticide active substances
Active substance -> EU Pesticides database: Not approved
LogP0.80
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Melting Point75 °C
Physical Description
White powder; [Sigma-Aldrich MSDS]
Solid
Physicochemical properties
- Melting point
- 71 · 71-74 °C (lit.)
- Boiling point
- 290 °C · 290 °C (lit.)
- Density
- 1.1 · 1.1
- refractive index
- 1.536 · 1.5360 (estimate)
- FEMA
- 4195 · 4195 | PHTHALIDE
- FLAVIS Number
- 10.056 · 10.056 | Phthalide
- Flash point
- 152 °C · 152 °C
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Crystalline Powder
- color
- White to light beige
- Odor
- 100 % · at 100.00 %. sweet tonka coumarin powdery coconut phenolic lactonic
- Odor Type
- coumarinic
- biological source
- synthetic
- Water Solubility
- sparingly soluble
- BRN
- 114632 · 114632
- Dielectric constant
- 36 · 36.0(23℃)
- InChI
- 1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2
- InChIKey
- WNZQDUSMALZDQF-UHFFFAOYSA-N
- SMILES
- O=C1OCc2ccccc12
- LogP
- 0.99 · 0.99
- CAS DataBase Reference
- 87 · 87-41-2(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- PHTHALIDE
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 8 VV922U86J · 8VV922U86J
- NIST Chemistry Reference
- 1 · 1(3H)-Isobenzofuranone(87-41-2)
- EPA Substance Registry System
- Phthalide (87-41-2)
- UNSPSC Code
- 85151701 · 85151701
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 264 · P264-P280-P337+P313-P305+P351+P338
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36-36/37/38
- Safety Statements
- 26 · 26-36-24/25-37/39
- WGK Germany
- 3 · 3
- RTECS
- 3520000 · TI3520000
- TSCA
- TSCA listed
- HS Code
- 29322980 · 29322980
- Storage Class
- 13 · 13 - Non Combustible Solids
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 58.9% (179 of 304) of all reports.
Warning
H319 (41.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 304 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 1(3H)-Isobenzofuranone
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 11-08-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/24487
1(3H)-Isobenzofuranone: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryIntraperitoneal lethal-dose (rat) > 500 mg/kg; [RTECS] Safe when used as a flavoring agent in food; [EFSA] A strong eye irritant; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesEye Irrit. 2A (41.1%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- TI3520000
- hs_code
- 29322980
- risk_code
- 36-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-24/25-37/39
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H319
- REACH Registrations
- Active
- Precautionary statements
- P264-P280-P337+P313-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
UsesUsed in fragrances; [REPROTOX] Used as a flavoring agent; [FDA] Used as an intermediate; [ECHA REACH Registrations]
Use ClassificationFragrance Ingredients
General Manufacturing Information1(3H)-Isobenzofuranone: ACTIVE
Applications
DescriptionWhite powder; sweet tonka, coumarin, powdery, coconut, phenolic, lactonic aroma.
UsesPhthalide may be used in scaffolds for the design of high potency monoamine oxidase (MAO) inhibitors.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 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]
上海如吉生物科技发展有限公司+86-21-65211385-8001 36031160 · [email protected]
上海赫文斯化工有限公司15721252604 17321035817 · [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]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [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]
上海景颜化工科技有限公司13817811078 · [email protected]
嘉兴市艾森化工有限公司0573-85285100 18627885956 · [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]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
上海耐士化工科技有限公司400-188-0725 +86 21 34310725 13611771617
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]
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]
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]
HBCChem, Inc.+1-510-219-6317 · [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]
四川省维克奇生物科技有限公司028-81700200 18116577057 · [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]
雷丁试剂0510-85629785 18013409632 · [email protected]
湖南华腾制药有限公司400-8592883 · [email protected]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
杭州杰恒化工有限公司0571-87396432 · [email protected]
上海有朋化工有限公司021-69005955 13701776567 · [email protected]
北京海力扬化学科技有限公司13718199399 · [email protected]
北京欣赛维化学科技有限公司010-56218822 13717722232 · [email protected]
四川海诺威科技有限公司13708085536 13708085536 · [email protected]
上海凯赛化工有限公司021-33516722 13701817765 · [email protected]
上海彤源化工有限公司021-021-69182866 13701855675 · [email protected]
北京华扬致成科技有限公司13716033033 · [email protected]
Additional notes
DefinitionChEBI: A gamma-lactone that is 1,3-dihydro-2-benzofuran in which the hydrogens at position 1 are replaced by an oxo group.
Related reactions
199 records
Linked notes
Loading…