Basic information
- Standard SMILES
COc1cc(CN)cc(OC)c1OC- InChIKey
YUPUSBMJCFBHAP-UHFFFAOYSA-N- Molecular formula
- C10H15NO3
- Average molar mass
- 197.23 g/mol
- Monoisotopic mass
- 197.10519334
Names & identifiers
- Preferred name
- 3,4,5-Trimethoxybenzylamine
- IUPAC
- (3,4,5-trimethoxyphenyl)methanamine
- English name
- 3,4,5-Trimethoxybenzylamine
- Molecular formula
- C10H15NO3
- Molecular weight
- 197.23
Names & synonyms
3,4,5-Trimethoxybenzylamine18638-99-8(3,4,5-Trimethoxyphenyl)methanamineBenzenemethanamine, 3,4,5-trimethoxy-5DZ6S2AB35EINECS 242-468-0NSC-1013363,4,5-TRIMETHOXYBENZENEMETHANAMINEDTXSID10171891NSC 1013363,4,5-TRIMETHOXYPHENYLMETHYLAMINERefChem:90937
Show more names
AKOS BBS-00002737RARECHEM AL BW 00203,4,5-TRIMETHOXYBENZYLAMINE HCL3,4,5-Trimethoxybenzylamine 98%3,4,5-Trimethoxybenzylamine,96%3,4,5-TRIMETHOXYBENZYLAMINE, ~98%3,4,5-Trimethoxybenzylamine, 96.5%
DTXCID8094382242-468-0InChI=1/C10H15NO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,6,11H2,1-3HYUPUSBMJCFBHAP-UHFFFAOYSA-N1-(3,4,5-trimethoxyphenyl)methanamineMFCD00017150F2167-0160(3,4,5-trimethoxyphenyl)methylamine
Database identifiers
- CAS
18638-99-8- PubChem CID
- 87736
- DTXSID
DTXSID10171891- UNII
- 5DZ6S2AB35
- EC Number
- 242-468-0
- Nikkaji
- J222.259K
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 53.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 151
Physicochemical properties
- Melting point
- 227 · 227-229 °C(Solv: N,N-dimethylformamide (68-12-2))
- Boiling point
- 121 °C/0.05 · 121 °C/0.05 mmHg (lit.)
- Density
- 1.155 g/mL · 1.155 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.548(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- pka
- 9.25 · 9.25±0.10(Predicted)
- form
- Liquid
- Specific Gravity
- 1.155 · 1.155
- color
- Clear colorless to slightly yellow
- Water Solubility
- Not miscible or difficult to mix in water.
- Sensitive
- Air Sensitive
- BRN
- 1107570 · 1107570
- InChI
- 1S/C10H15NO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,6,11H2,1-3H3
- InChIKey
- YUPUSBMJCFBHAP-UHFFFAOYSA-N
- SMILES
- COc1cc(CN)cc(OC)c1OC
- CAS DataBase Reference
- 18638 · 18638-99-8(CAS DataBase Reference)
- FDA UNII
- 5 DZ6S2AB35 · 5DZ6S2AB35
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,C
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-37/39-36/37/39
- RIDADR
- 2735 · 2735
- WGK Germany
- 3 · 3
- Hazard Note
- Corrosive
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29222990 · 29222990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
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, P317, 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
Hazard Classes and CategoriesAcute Tox. 4 (87.2%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- 2735
- hs_code
- 29222990
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,C
- hazard_note
- Corrosive
- safety_code
- 26-37/39-36/37/39
- hazard_class
- 8
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Applications
Uses3,4,5-Trimethoxybenzylamine is used to study the structure-property relationships of surfaces that resist the adsorption of protein.
Upstream & downstream products
Upstream raw materials
Downstream products
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