Basic information
- CAS
5081-42-5- Standard SMILES
COC(=O)c1cc(OC)c(OC)c(OC)c1[N+](=O)[O-]- InChIKey
HCEIEWYPDCDNNU-UHFFFAOYSA-N- Molecular formula
- C11H13NO7
- Average molar mass
- 271.22 g/mol
- Monoisotopic mass
- 271.06920176
Names & identifiers
- Preferred name
- Benzoic acid, 3,4,5-trimethoxy-2-nitro-, methyl ester
- IUPAC
- methyl 3,4,5-trimethoxy-2-nitrobenzoate
- English name
- Methyl 2-nitro-3,4,5-trimethoxybenzoate
- Molecular formula
- C11H13NO7
- Molecular weight
- 271.22
Names & synonyms
5081-42-5Methyl 3,4,5-trimethoxy-2-nitrobenzoateMethyl 2-nitro-3,4,5-trimethoxybenzoateBenzoic acid, 3,4,5-trimethoxy-2-nitro-, methyl ester2-Nitro-3,4,5-trimethoxybenzoic acid methyl esterEINECS 225-794-8NSC 20282DTXSID1063695HCEIEWYPDCDNNU-UHFFFAOYSA-RefChem:118376DTXCID5040916225-794-8
Show more names
LABOTEST-BB LT00451972Methyl 2-nitrotrimethylgallate3,4,5-trimethoxy-2-methyl-6-nitrobenzoateMethyl 2-nitro-3,4,5-trimethoxybenzoate 98%
HCEIEWYPDCDNNU-UHFFFAOYSA-NInChI=1/C11H13NO7/c1-16-7-5-6(11(13)19-4)8(12(14)15)10(18-3)9(7)17-2/h5H,1-4H3Methyl 6-nitro-3,4,5-trimethoxybenzoate3,4,5-Trimethoxy-2-nitrobenzoic acid methyl esterMFCD00007097MLS000780066NSC-20282SMR000420249
Database identifiers
- CAS
5081-42-5- PubChem CID
- 78765
- DTXSID
DTXSID1063695
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 99.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 329
Experimental & physicochemical properties
Solubility38.5 [ug/mL] (The mean of the results at pH 7.4)
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 67 · 67-69 °C (lit.)
- BRN
- 2702653 · 2702653
- InChI
- 1S/C11H13NO7/c1-16-7-5-6(11(13)19-4)8(12(14)15)10(18-3)9(7)17-2/h5H,1-4H3
- InChIKey
- HCEIEWYPDCDNNU-UHFFFAOYSA-N
- SMILES
- COC(=O)c1cc(OC)c(OC)c(OC)c1[N+]([O-])=O
- EPA Substance Registry System
- 3 · Benzoic acid, 3,4,5-trimethoxy-2-nitro-, methyl ester (5081-42-5)
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
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]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29181990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 3,4,5-trimethoxy-2-nitro-, methyl ester: INACTIVE
Applications
UsesMethyl 2-nitro-3,4,5-trimethoxybenzoate has been used in preparation of 2-nitro-3,4,5-trimethoxybenzoic acid.
Suppliers29 total
江苏艾康生物医药研发有限公司025-58851090 19370895928 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
Aladdin Scientific[email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
兰州华浩生物医药科技有限责任公司18189674620 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
Related reactions
7 records
Compound notes
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