Basic information
- CAS
17609-80-2- Standard SMILES
Nc1ccc(O)cc1Cl- InChIKey
PNLPXABQLXSICH-UHFFFAOYSA-N- Molecular formula
- C6H6ClNO
- Average molar mass
- 143.57 g/mol
- Monoisotopic mass
- 143.01379149
Overview
structure given in first source
Names & identifiers
- Preferred name
- 4-Amino-3-chlorophenol
- IUPAC
- 4-amino-3-chlorophenol
- English name
- 4-Amino-3-chlorophenol
- Molecular formula
- C6H6ClNO
- Molecular weight
- 143.57
Names & synonyms
4-Amino-3-chlorophenol17609-80-23-Chloro-4-aminophenolDTXSID30170083RefChem:97733DTXCID6092574241-583-3Phenol, 4-amino-3-chloro-2-CHLORO-4-HYDROXYANILINEMFCD008011164-amino-3-chloro-phenolEINECS 241-583-3
Show more names
lenvaint-Gsynthesis-023synthesis-1-013Levatinib Impurity 55lenvatinib intermediate
SCHEMBL33714AKOS009157102SY019740BRN 28025584-amino-3-chloro-phenoAM790Lenvatinib Impurity L3-chloro-p-aminophenol
Database identifiers
- CAS
17609-80-2- PubChem CID
- 87184
- DTXSID
DTXSID30170083- UNII
- VL552NF6XX
- EC Number
- 241-583-3
- Nikkaji
- J82.651K
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 46.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 99.1
Physicochemical properties
- Melting point
- 159 · 159-160℃
- Boiling point
- 287.3 · 287.3±25.0 °C(Predicted)
- Density
- 1.406 · 1.406±0.06 g/cm3(Predicted)
- RTECS
- 5710000 · SJ5710000
- storage temp.
- 2 · 2-8°C(protect from light)
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Crystalline Powder
- pka
- 9.26 · 9.26±0.18(Predicted)
- color
- White
- Stability
- Hygroscopic
- InChI
- InChI=1S/C6H6ClNO/c7-5-3-4(9)1-2-6(5)8/h1-3,9H,8H2
- InChIKey
- PNLPXABQLXSICH-UHFFFAOYSA-N
- SMILES
- C1(O)=CC=C(N)C(Cl)=C1
- CAS DataBase Reference
- 17609 · 17609-80-2(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280-P304+P340-P305+P351+P338-P405-P501a
- HazardClass
- 6.1 · 6.1
- HS Code
- 2922290090 · 2922290090
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (20%)
Safety data
- hs_code
- 2922290090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- 6.1
- Hazard statements
- H302-H312-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses4-Amino-3-Chlorophenol acts as a synthetic reagent for the preparation of Benzothiazole-based ureas as potential ABAD/17β-HSD10 modulators for Alzheimer''s disease treatment.
Upstream & downstream products
Downstream products
Suppliers100 total
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Related reactions
67 records
Compound notes
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