3-Aminobenzyl alcohol
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Basic information
- CAS
1877-77-6- Standard SMILES
Nc1cccc(CO)c1- InChIKey
OJZQOQNSUZLSMV-UHFFFAOYSA-N- Molecular formula
- C7H9NO
- Average molar mass
- 123.15 g/mol
- Monoisotopic mass
- 123.06841391
Names & identifiers
- Preferred name
- 3-Aminobenzyl alcohol
- IUPAC
- (3-aminophenyl)methanol
- English name
- 3-Aminobenzylalcohol
- Molecular formula
- C7H9NO
- Molecular weight
- 123.15
Names & synonyms
3-Aminobenzyl alcohol1877-77-6M-AMINOBENZYL ALCOHOL3-(Hydroxymethyl)anilineBenzenemethanol, 3-amino-3-Aminobenzenemethanolm-AminophenylcarbinolUNII-KN96ABQ0SPKN96ABQ0SPEINECS 217-514-8NSC 62359BRN 2205844
Show more names
CHEMPER 4012010m-amino-benzylalcoho3-Aminobenzyl alcohoBenzocaine impurity F3-amniobenzyl alcoholTetracaine Impurity 83-Hydrozymethylaniline
NSC-62359(3-(HYDROXYMETHYL)PHENYL)AMINEAMINOBENZYL ALCOHOL, 3-DTXSID201720764-13-00-01770 (Beilstein Handbook Reference)RefChem:92962DTXCID1094567Benzenemethanol, 3-amino-(9CI)
Database identifiers
- CAS
1877-77-6- PubChem CID
- 80293
- DTXSID
DTXSID20172076- ChEMBL
CHEMBL4066403- UNII
- KN96ABQ0SP
- EC Number
- 217-514-8
- Nikkaji
- J7.797F
Properties
Computed structural propertiesFilling in
- XLogP
- -0.1
- Topological polar surface area
- 46.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 85
Experimental & physicochemical properties
LogP-0.05
Physicochemical properties
- Melting point
- 92 · 92-95 °C (lit.)
- Boiling point
- 229.26 °C · 229.26°C (rough estimate)
- Density
- 1.0877 · 1.0877 (rough estimate)
- refractive index
- 1.538 · 1.5380 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- form
- Fine Crystalline Powder
- pka
- 14.46 · 14.46±0.10(Predicted)
- color
- Beige or gray-beige to brown
- Water Solubility
- Soluble in water.
- BRN
- 2205844 · 2205844
- InChI
- InChI=1S/C7H9NO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5,8H2
- InChIKey
- OJZQOQNSUZLSMV-UHFFFAOYSA-N
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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationBenzenemethanol, 3-amino-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- F
- 8-10-23
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- DN3154450
- ridadr
- UN2811
- hs_code
- 29221980
- risk_code
- 36/37/38-20/21/22-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Irritant/Harmful
- safety_code
- 26-37/39-36
- hazard_class
- 6.1
Chemistry & industry
Applications
Uses3-Aminobenzyl alcohol, is used as a reagent in the synthesis of quinone analogs as dynamin GTPase inhibitors. Also used as a reagent in the synthesis of pyrrolo[2,1-f][1,2,4]triazines as novel hedgehog signaling pathway inhibitors.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
148 records
Compound notes
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