Basic information
- CAS
536-25-4- Standard SMILES
COC(=O)c1ccc(O)c(N)c1- InChIKey
VNQABZCSYCTZMS-UHFFFAOYSA-N- Molecular formula
- C8H9NO3
- Average molar mass
- 167.16 g/mol
- Monoisotopic mass
- 167.05824315
Overview
Orthoform is a benzoate ester.
Names & identifiers
- Preferred name
- Methyl 3-amino-4-hydroxybenzoate
- IUPAC
- methyl 3-amino-4-hydroxybenzoate
- English name
- Methyl 3-amino-4-hydroxybenzoate
- Molecular formula
- C8H9NO3
- Molecular weight
- 167.16
Names & synonyms
Methyl 3-amino-4-hydroxybenzoateOrthocaineOrthoformOrthodermBENZOIC ACID, 3-AMINO-4-HYDROXY-, METHYL ESTERmethyl 3-amino-4-hydroxy-benzoateUNII-JK16YI13QKEINECS 208-627-3JK16YI13QKBRN 0608715AI3-04738ORTHOCAINE [MI]
Show more names
NSC9813NSC 9813AminobenzOrthocainOrthoform newMehyl3-aMino-4-hydroxybenzoate
NSC-9813DTXSID20602081-HYDROXY-2-AMINO-4-CARBOMETHOXYBENZENE3-14-00-01477 (Beilstein Handbook Reference)RefChem:157442DTXCID6041474VNQABZCSYCTZMS-UHFFFAOYSA-N536-25-4
Database identifiers
- CAS
536-25-4、63435-16-5- PubChem CID
- 10815
- DTXSID
DTXSID2060208- ChEBI
CHEBI:34904- UNII
- JK16YI13QK
- EC Number
- 208-627-3
- Nikkaji
- J54.519H
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 72.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 172
Physicochemical properties
- Melting point
- 141 · 141-143
- Boiling point
- 295.73 °C · 295.73°C (rough estimate)
- Density
- 1.2917 · 1.2917 (rough estimate)
- refractive index
- 1.581 · 1.5810 (estimate)
- RTECS
- 2625000 · DG2625000
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 8.15 · 8.15±0.18(Predicted)
- color
- Beige
- InChI
- InChI=1S/C8H9NO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,9H2,1H3
- InChIKey
- VNQABZCSYCTZMS-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)C1=CC=C(O)C(N)=C1
- CAS DataBase Reference
- 536 · 536-25-4(CAS DataBase Reference)
- FDA UNII
- 16 YI13QK · JK16YI13QK
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 7 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (14.3%)
Safety data
- wgk
- WGK 3
- tsca
- TSCA listed
- hs_code
- 2922500090
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 3-amino-4-hydroxy-, methyl ester: INACTIVE
Applications
UsesAnesthetic (topical).
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
苏州道澜生物医药科技有限公司15952404857 · [email protected]
Related reactions
46 records
Compound notes
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