3-(Bis(2-chloroethyl)amino)-4-methylbenzoic acid
Basic information
- CAS
5977-35-5- Standard SMILES
Cc1ccc(C(=O)O)cc1N(CCCl)CCCl- InChIKey
DKROWFJGHDLNFQ-UHFFFAOYSA-N- Molecular formula
- C12H15Cl2NO2
- Average molar mass
- 276.16 g/mol
- Monoisotopic mass
- 275.0479841
Overview
RN given refers to parent cpd
Names & identifiers
- Preferred name
- 3-(Bis(2-chloroethyl)amino)-4-methylbenzoic acid
- IUPAC
- 3-[bis(2-chloroethyl)amino]-4-methylbenzoic acid
- English name
- IOB 82
- Molecular formula
- C12H15Cl2NO2
- Molecular weight
- 276.161
Names & synonyms
AlkyromIob 825977-35-53-[Bis(2-chloroethyl)amino]-4-methylbenzoic acidIOB-82NSC-1461713-(Bis(2-chloroethyl)amino)-4-methylbenzoic acid77139CHG44Benzoic acid, 3-(bis(2-chloroethyl)amino)-4-methyl-DTXSID20208501Benzoic acid, 3-[bis(2-chloroethyl)amino]-4-methyl-RefChem:148473
Show more names
Sell Original SDCS-IOB-23 3BSE005178R0001 ABB Digital input/output module
DTXCID001309923-Bis(2-chloroethyl)amino-4-methylbenzoic acidp-Toluic acid, 3-[bis(2-chloroethyl)amino]-P-TOLUIC ACID, 3-(BIS(2-CHLOROETHYL)AMINO)-BRN 2813306NSC-14617113-Bis(2-chloroethyl)amino-p-toluic acidUNII-77139CHG44
Database identifiers
- CAS
5977-35-5- PubChem CID
- 80078
- DTXSID
DTXSID20208501- ChEMBL
CHEMBL500806- UNII
- 77139CHG44
- Nikkaji
- J54.425F
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 245
Experimental & physicochemical properties
LogP3.38
Physicochemical properties
- Boiling point
- 125 °C · 125°C (rough estimate)
- Density
- 1.2884 · 1.2884 (rough estimate)
- refractive index
- 1.607 · 1.6070 (estimate)
- FDA UNII
- 77139 CHG44 · 77139CHG44
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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