Basic information
- CAS
5071-96-5- Standard SMILES
COc1cccc(CN)c1- InChIKey
GRRIMVWABNHKBX-UHFFFAOYSA-N- Molecular formula
- C8H11NO
- Average molar mass
- 137.18 g/mol
- Monoisotopic mass
- 137.08406397
Names & identifiers
- Preferred name
- 3-Methoxybenzylamine
- IUPAC
- (3-methoxyphenyl)methanamine
- English name
- 3-Methoxybenzylamine
- Molecular formula
- C8H11NO
- Molecular weight
- 137.18
Names & synonyms
Show more names
Database identifiers
- CAS
5071-96-5- PubChem CID
- 21156
- DTXSID
DTXSID10198765- ChEMBL
CHEMBL468622- EC Number
- 225-779-6
- Nikkaji
- J41.839K
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 35.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 95.3
Physicochemical properties
- Boiling point
- 140 °C/37 · 140 °C/37 mmHg (lit.)
- Density
- 1.072 g/mL · 1.072 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.547(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- form
- clear liquid
- pka
- 9.03 · 9.03±0.10(Predicted)
- Specific Gravity
- 1.072 · 1.0720
- color
- Colorless to Almost colorless
- Water Solubility
- Slightly soluble in water.
- Sensitive
- Air Sensitive
- BRN
- 1447182 · 1447182
- InChI
- InChI=1S/C8H11NO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6,9H2,1H3
- InChIKey
- GRRIMVWABNHKBX-UHFFFAOYSA-N
- SMILES
- C1(CN)=CC=CC(OC)=C1
- CAS DataBase Reference
- 5071 · 5071-96-5(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- NIST Chemistry Reference
- 3 · 3-Methoxybenzylamine(5071-96-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi,C,Xn
- Risk Statements
- 36 · 36/37/38-20/21/22-22
- Safety Statements
- 26 · 26-36-45-36/37/39
- RIDADR
- 2735 · UN 2735 8/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 5550000 · DP5550000
- Hazard Note
- Irritant
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29222990 · 29222990
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (87.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- rtecs
- DP5550000
- ridadr
- UN 2735 8/PG 3
- hs_code
- 29222990
- risk_code
- 36/37/38-20/21/22-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,C,Xn
- hazard_note
- Irritant
- safety_code
- 26-36-45-36/37/39
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses3-Methoxybenzylamine is a 3-methoxy derivative of benzylamine. 3-Methoxybenzylamine is one the the metabolites detected in urine after metabolism of dopamine analogues. 3-Methoxybenzylamine showed pla smin inhibitory activity as well as weak inhibition of the essential bacterial cell division protein FtsZ
Uses3-Methoxybenzylamine was used in the preparation of 6-substituted purines.
Preparation methods
PreparationPdNPore (2.7 mg, 5 mol%) catalyst and ammonia borane complex (30.86 mg, 1 mmol) were added to a mesoporous reactor. Methanol (3 mL) was added under nitrogen purging, followed by the substrate m-methoxybenzonitrile (58.5 mg, 0.5 mmol). The reactor was placed in an oil bath and reacted at 50 °C for 12 h. The mixture was then purified by column chromatography (silica gel, 200-300 mesh; developing solvent: ethyl acetate:methanol = 2:1) to obtain 65.4 mg of 3-methoxybenzylamine, with a yield of 95%.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Related reactions
Compound notes
Loading…