Basic information
- CAS
4702-13-0- Standard SMILES
O=C(O)CN1C(=O)c2ccccc2C1=O- InChIKey
WQINSVOOIJDOLJ-UHFFFAOYSA-N- Molecular formula
- C10H7NO4
- Average molar mass
- 205.17 g/mol
- Monoisotopic mass
- 205.0375077
Names & identifiers
- Preferred name
- N-Phthaloylglycine
- IUPAC
- 2-(1,3-dioxoisoindol-2-yl)acetic acid
- English name
- N-Phthaloylglycine
- Molecular formula
- C10H7NO4
- Molecular weight
- 205.17
Names & synonyms
N-Phthaloylglycine4702-13-0N-PhthalylglycinePHTHALOYL GLYCINE2-ISOINDOLINEACETIC ACID, 1,3-DIOXO-6J5LY4N0CGDTXSID00197005RefChem:831024DTXCID70119496Phthalimidoacetic acidN-(Carboxymethyl)phthalimidePhthaloylglycine
Show more names
KML-18NSC 10771NSC 29044PHT-GLY-OHAKOS AU36-M177PhthaloglycineASISCHEM W38186
N,N-Phthaloylglycine2-(1,3-dioxoisoindolin-2-yl)acetic acidN-Phthalylglycin1,3-Dioxo-2-isoindolineacetic acid2H-Isoindole-2-acetic acid, 1,3-dihydro-1,3-dioxo-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)acetic acid2-(1,3-Dioxo-2,3-Dihydro-1H-Isoindol-2-Yl)Acetic Acid2-phthalimidoacetic acid
Database identifiers
- CAS
4702-13-0- PubChem CID
- 20825
- DTXSID
DTXSID00197005- ChEMBL
CHEMBL2429920- UNII
- 6J5LY4N0CG
- EC Number
- 225-177-3
- Nikkaji
- J68.615H
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 74.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 301
Physicochemical properties
- Melting point
- 193 · 193-196 °C(lit.)
- Boiling point
- 343.83 °C · 343.83°C (rough estimate)
- Density
- 1.3849 · 1.3849 (rough estimate)
- refractive index
- 1.56 · 1.5600 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- DMSO, Methanol
- form
- Solid
- pka
- 3.61 · 3.61±0.10(Predicted)
- color
- White
- Water Solubility
- insoluble
- BRN
- 184174 · 184174
- InChI
- InChI=1S/C10H7NO4/c12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(11)15/h1-4H,5H2,(H,12,13)
- InChIKey
- WQINSVOOIJDOLJ-UHFFFAOYSA-N
- SMILES
- C1(=O)C2=C(C=CC=C2)C(=O)N1CC(O)=O
- LogP
- 0.67 · 0.67
- CAS DataBase Reference
- 4702 · 4702-13-0(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 6 J5LY4N0CG · 6J5LY4N0CG
- UNSPSC Code
- 12352209 · 12352209
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P271-P280
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xn,Xi
- Risk Statements
- 36 · 36/37/38-22
- Safety Statements
- 22 · 22-24/25-36/37/39-26
- WGK Germany
- 3 · 3
- RTECS
- 3439000 · NR3439000
- HazardClass
- IRRITANT
- HS Code
- 29251900 · 29251900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 · Eye Irrit. 2
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 12.5% (1 of 8) of reports.
Warning
H302 (50%): 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 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Status: Active Update: 19-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/21387
2H-Isoindole-2-acetic acid, 1,3-dihydro-1,3-dioxo-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- rtecs
- NR3439000
- hs_code
- 29251900
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 22-24/25-36/37/39-26
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2
- Precautionary statements
- P261-P271-P280
Chemistry & industry
Applications
UsesN-Phthaloylglycine (cas# 4702-13-0) is a compound useful in organic synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Related reactions
65 records
Compound notes
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