Basic information
- CAS
10463-37-3- Standard SMILES
O=C(O)Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1- InChIKey
MLVYQQLUGFSXQH-UHFFFAOYSA-N- Molecular formula
- C8H6N2O7
- Average molar mass
- 242.14 g/mol
- Monoisotopic mass
- 242.01750053
Overview
(4-hydroxy-3,5-dinitrophenyl)acetic acid is a member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl group is substituted by nitro, hydroxy and nitro groups at positions 3, 4 and 5 respectively. It has a role as a hapten, a marine metabolite and a bacterial metabolite. It is a member of phenylacetic acids and a dinitrophenol.
Names & identifiers
- Preferred name
- 3,5-Dinitro-4-hydroxyphenacetic acid
- IUPAC
- 2-(4-hydroxy-3,5-dinitrophenyl)acetic acid
- English name
- 3,5-Dinitro-4-hydroxyphenylacetic acid
- Molecular formula
- C8H6N2O7
- Molecular weight
- 242.14
Names & synonyms
10463-37-33,5-Dinitro-4-hydroxyphenacetic acid4-Hydroxy-3,5-dinitrobenzeneacetic acid4-Hydroxy-3,5-dinitrophenacetylR6N6M4KJ4NNSC-151241DTXSID10146620RefChem:487061DTXCID60691113,5-Dinitro-4-hydroxyphenylacetic acid2-(4-hydroxy-3,5-dinitrophenyl)acetic acid4-Hydroxy-3,5-dinitrophenylacetic acid
Show more names
4-hydroxy-3,5-dinitrophenacetic acidBenzeneacetic acid,4-hydroxy-3,5-dinitro-4-Hydroxy-3,5-dinitrophenylacetic acid, 97%,
(4-Hydroxy-3,5-dinitrophenyl)acetic acidMFCD00016995(4-hydroxy-3,5-dinitro-phenyl)-acetic acidNSC151241NSC 151241Benzeneacetic acid, 4-hydroxy-3,5-dinitro-2-(4-hydroxy-3,5-dinitro-phenyl)acetic acidUNII-R6N6M4KJ4N
Database identifiers
- CAS
10463-37-3- PubChem CID
- 98596
- DTXSID
DTXSID10146620- ChEBI
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 149 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 310
Physicochemical properties
- Melting point
- 166 · 166-168°C
- Boiling point
- 417.3 · 417.3±40.0 °C(Predicted)
- Density
- 1.742 · 1.742±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- pka
- 3.63 · 3.63±0.10(Predicted)
- Appearance
- White to yellow Solid
- BRN
- 2665595 · 2665595
- CAS DataBase Reference
- 10463 · 10463-37-3(CAS DataBase Reference)
- FDA UNII
- 6 N6M4KJ4N · R6N6M4KJ4N
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Danger
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
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
H315 (100%): 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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- risk_code
- 36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS07
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Suppliers23 total
Sichuan Biosynce Pharmatech Co., Ltd.[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
上海辅欣医药科技有限公司+86-021-021-50872116 · [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]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
上海泰坦科技股份有限公司4006009262 13023226327 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
成都海品信医药科技有限公司85114309 18982182443 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
武汉凯威斯科技有限公司027-67849912 · [email protected]
安泰精细化工技术有限公司18503026267 · [email protected]
深圳市丽晶生化科技有限公司0755-85201366 18938635012 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 19370895928 · [email protected]
Related reactions
4 records
Compound notes
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