4-Nitrobenzylammonium hydrochloride
Basic information
- CAS
18600-42-5- Standard SMILES
[Cl-].[NH3+]Cc1ccc([N+](=O)[O-])cc1- InChIKey
SMIXZZMSWYOQPW-UHFFFAOYSA-N- Molecular formula
- C7H9ClN2O2
- Average molar mass
- 188.61 g/mol
- Monoisotopic mass
- 188.0352552
Names & identifiers
- Preferred name
- 4-Nitrobenzylammonium hydrochloride
- IUPAC
- (4-nitrophenyl)methylazanium chloride
- English name
- 4-Nitrobenzylamine hydrochloride
- Molecular formula
- C7H9ClN2O2
- Molecular weight
- 188.61
Names & synonyms
4-Nitrobenzylammonium hydrochlorideRefChem:525946242-441-3p-Nitrobenzylamine hydrochlorideBenzenemethanamine, 4-nitro-, monohydrochlorideEINECS 242-441-3NSC 112467BENZYLAMINE, p-NITRO-, HYDROCHLORIDEDTXSID301367424(4-nitrophenyl)methylazanium;chlorideAKOS003628743(4-Nitrophenyl)methanamine hydrochloride
Show more names
p-NitrobenzylamineHCl4-NitrobenzylaMine HClp-nitro-benzylaminhydrochloride4-NITROBENZYLAMINE HYDROCHLORIDE4-NitrobenzylamineHydrochloride>4-nitrobenzylammonium hydrochloride4-NITROBENZYLAMINE HYDROCHLORIDE 97%1-(4-Nitrophenyl)methanamine hydrochloride (1:1)
Database identifiers
- CAS
18600-42-5- PubChem CID
- 29146
- DTXSID
DTXSID301367424- EC Number
- 242-441-3
Properties
Computed structural properties
- Topological polar surface area
- 73.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 136
Physicochemical properties
- Melting point
- 265 °C · ~265 °C (dec.)(lit.)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- methanol:glacial acetic acid (1:1): soluble25mg/mL, clear, colorless to light yellow
- form
- powder to crystal
- color
- White to Light yellow
- Water Solubility
- almost transparency
- BRN
- 3629994 · 3629994
- Stability
- Stable. Incompatible with acids, acid chlorides, acid anhydrides, oxidizing agents.
- InChI
- InChI=1S/C7H8N2O2.ClH/c8-5-6-1-3-7(4-2-6)9(10)11;/h1-4H,5,8H2;1H
- InChIKey
- SMIXZZMSWYOQPW-UHFFFAOYSA-N
- SMILES
- C1([N+]([O-])=O)C=CC(CN)=CC=1.Cl
- CAS DataBase Reference
- 18600 · 18600-42-5(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
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 46 reports by companies from 6 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
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- DP6705000
- ridadr
- 2811
- hs_code
- 29214990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,T
- safety_code
- 26-36
- hazard_class
- 6.1(b)
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
Chemistry & industry
Applications
Uses4-Nitrobenzylamine hydrochloride was used in chemical modification of graphite powder and multiwalled carbon nanotubes. It was also used in the preparation of 2-fluoro-6-(4-nitrohenzylamino)purine.
Uses4-Nitrobenzylamine hydrochloride was used in chemical modification of graphite powder and multiwalled carbon nanotubes. It was also used in the preparation of 2-fluoro-6-(4-nitrohenzylamino)purine.
Upstream & downstream products
Upstream raw materials
Downstream products
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