Basic information
- CAS
1204-69-9- Standard SMILES
Oc1ccc(N(CCCl)CCCl)cc1- InChIKey
WRVLEDLJKOSANT-UHFFFAOYSA-N- Molecular formula
- C10H13Cl2NO
- Average molar mass
- 234.12 g/mol
- Monoisotopic mass
- 233.0374194
Overview
structure; RN given refers to parent cpd
Names & identifiers
- Preferred name
- p-Hydroxyaniline mustard
- IUPAC
- 4-[bis(2-chloroethyl)amino]phenol
- English name
- Hydroxyaniline mustard
- Molecular formula
- C10H13Cl2NO
- Molecular weight
- 234.12
Names & synonyms
4-[bis(2-chloroethyl)amino]phenolHydroxyaniline mustard1204-69-94-(Bis(2-chloroethyl)amino)phenolDTXSID40152850phenol mustard drugp-Hydroxyaniline mustardp-(di-2-chloroethyl)aminophenol4-N,N-bis(2-chloroethyl)aminophenolRefChem:928450DTXCID7075341p-Hydroxyanilinlost
Show more names
Phenol, 4-[bis(2-chloroethyl)amino]-
p-Hydroxyanilinlost [German]p-(Bis(2-chloroethyl)amino)phenolBRN 2212728Phenol, p-(bis(2-chloroethyl)amino)-NCIOpen2_004170CHEMBL12995SCHEMBL905253p-di(2-chloroethyl)aminophenol
Database identifiers
- CAS
1204-69-9- PubChem CID
- 71000
- DTXSID
DTXSID40152850- ChEMBL
CHEMBL12995- Nikkaji
- J13.035D
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 23.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 143
Experimental & physicochemical properties
LogP2.45
Physicochemical properties
- Boiling point
- 380.1 · 380.1±37.0 °C(Predicted)
- Density
- 1.288 · 1.288±0.06 g/cm3(Predicted)
- pka
- 10.13 · 10.13±0.15(Predicted)
- EWG's Food Scores
- 1 · 1
Chemistry & industry
Suppliers2 total
合肥瑞科昇生物科技有限公司0551-66336380 18956014586 · [email protected]
陕西缔都化学有限公司17691182729 17392216275 · [email protected]
Related reactions
6 records
Compound notes
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