3-Aminobenzyl alcohol (HCID 80293)

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 properties

XLogP: -0.1
Topological polar surface area: 46.3 Å²
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
SMILES: C1(CO)=CC=CC(N)=C1
CAS DataBase Reference: 1877 · 1877-77-6(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 96 ABQ0SP · KN96ABQ0SP
NIST Chemistry Reference: 3 · Benzenemethanol, 3-amino-(1877-77-6)
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-20/21/22-22
Safety Statements: 26 · 26-37/39-36
RIDADR: 2811 · UN2811
WGK Germany: 3 · 3
RTECS: 3154450 · DN3154450
F: 8 · 8-10-23
Hazard Note: Irritant/Harmful
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29221980 · 29221980
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

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
Storage Class: 11 - Combustible Solids
packing_group: III
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

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

2,1-Benzoxaborole, 1,3-dihydro-1-hydroxy-5-nitro-3-(Hydroxymethyl)phenylboronic acid Boc-3-aminobenzylalcohol 5-aminobenzo[c][1,2]oxaborol-1(3H)-ol 3-Nitrobenzyl alcohol 3-Cyanobenzaldehyde 3-Aminobenzaldehyde 3-Aminobenzoic acid 3-Nitrobenzaldehyde 3-Chloroaniline Benzyl alcohol

Downstream products

2-Methyl-3-biphenylmethanol N-(3-Formylphenyl)acetamide N-[3-(Hydroxymethyl)phenyl]benzamide 3-Amino-2,4,6-triiodobenzyl alcohol

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海策嵘生物科技有限公司[email protected]

合肥翰刚医药科技有限公司+8618062405514 · [email protected]

Related reactions

148 records

New reaction record

HRID 610As reactant750 AstraZeneca ELN dataset

HRID 3211As reactantuspto-grants-1998_03

HRID 34824As reactantuspto-grants-1988_08

HRID 38157As reactantuspto-grants-2013_09

HRID 71279As reactantuspto-grants-2014_09

HRID 76390As reactantuspto-grants-2014_09

HRID 105080As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 111070As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

Linked notes

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Basic information