HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 700608Generated: October 27, 2026
4-Methoxy-3-nitrobenzaldehyde
3-Nitro-4-Methoxy-Benzaldehyde · AURORA 2012 · ASISCHEM R40024 · AKOS BBS-00004797 · 3-NITROANISALDEHYDE · TIMTEC-BB SBB002341 · 3-NITRO-4-ANISALDEHYDE · 3-Nitro-p-anisaldehyde
https://huagongshe.com/en/chemical/700608
Identifiers & Physical Properties
| CAS No. | 31680-08-7 |
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| Molecular formula | C8H7NO4 |
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| Average molar mass | 181.15 g/mol |
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| Monoisotopic mass | 181.0375077 g/mol |
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| SMILES | COc1ccc(C=O)cc1[N+](=O)[O-] |
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| InChIKey | YTCRQCGRYCKYNO-UHFFFAOYSA-N |
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| PubChem CID | 700608 |
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| EC No. | 678-312-7 |
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| DTXSID | DTXSID50351453 |
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Chemical & Physical Properties
| XLogP | 1.3 |
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| Topological polar surface area | 72.1 |
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| Hydrogen bond donors | 0 |
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| Hydrogen bond acceptors | 4 |
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| Rotatable bonds | 2 |
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| Heavy atoms | 13 |
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| Formal charge | 0 |
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| Complexity | 201 |
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| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
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| Melting point | 97-100 °C(lit.) |
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| Boiling point | 334.8±27.0 °C(Predicted) |
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| Density | 1.322±0.06 g/cm3(Predicted) |
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| Storage conditions | under inert gas (nitrogen or Argon) at 2-8°C |
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| Physical state | powder to crystal |
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| Color | Light orange to Yellow to Green |
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| Sensitivity | Air Sensitive |
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| InChI | InChI=1S/C8H7NO4/c1-13-8-3-2-6(5-10)4-7(8)9(11)12/h2-5H,1H3 |
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| InChIKey | YTCRQCGRYCKYNO-UHFFFAOYSA-N |
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| SMILES | C(=O)C1=CC=C(OC)C([N+]([O-])=O)=C1 |
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| CAS DataBase Reference | 31680-08-7(CAS DataBase Reference) |
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| UNSPSC Code | 12352100 |
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| NACRES | NA.22 |
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| GHS pictogram | GHS07 |
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| Signal word | Warning |
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| GHS hazard statements | H315-H319-H335 |
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| GHS precautionary statements | P261-P280a-P304+P340-P305+P351+P338-P405-P501a |
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| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
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| Hazard symbols | Xi |
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| Risk statements (R) | 36/37/38 |
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| Safety statements (S) | 26-36 |
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| Water hazard class (WGK) | 3 |
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| Hazard Note | Irritant |
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| Customs code | 38220090 |
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| Storage class | 11 - Combustible Solids |
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Safety & Regulations
| GHS classification | WarningH302 (16.7%): 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Acute Tox. 4 (16.7%) |
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| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
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| Water hazard class (WGK) | 3 |
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| Customs code | 38220090 |
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| Risk statements (R) | 36/37/38 |
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| Signal word | Warning |
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| GHS pictogram | GHS07 |
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| Hazard symbols | Xi |
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| hazard_note | Irritant |
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| Safety statements (S) | 26-36 |
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| Storage class | 11 - Combustible Solids |
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| GHS hazard statements | H315-H319-H335 |
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| GHS precautionary statements | P261-P280a-P304+P340-P305+P351+P338-P405-P501a |
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