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3-carboxypropyl-bis(2-chloroethyl)azanium,2,4,6-trinitrobenzenesulfonate

3-carboxypropyl-bis(2-chloroethyl)azanium,2,4,6-trinitrobenzenesulfonate structure

CAS No:
100700-27-4
Formula:
C14H18Cl2N4O11S
Chemical Name:
3-carboxypropyl-bis(2-chloroethyl)azanium,2,4,6-trinitrobenzenesulfonate
Synonyms:
BUTYRIC ACID,4-(BIS(2-CHLOROETHYL)AMINO)-,2,4,6-TRINITROBENZENESULFONATE; 4-(Bis(2-chloroethyl)amino)butyric acid 2,4,6-trinitrobenzenesulfonate; 4-(Bis(2-chloroethyl)amino)butyric acid picrylsulfonate;

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3-carboxypropyl-bis(2-chloroethyl)azanium,2,4,6-trinitrobenzenesulfonate Basic Attributes

Molecular Weight：

521.28400

Exact Mass：

520.0069840 g/mol

DSSTox ID：

DTXSID20143468

Characteristics

PSA：

240.75000

XLogP3：

4.93910

Boiling Point：

666.9ºC at 760mmHg

Flash Point：

357.1ºC

Vapor Pressure：

1.08E-18mmHg at 25°C

Computed Properties

Molecular Weight:521.3
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:11
Rotatable Bond Count:8
Exact Mass:520.0069840
Monoisotopic Mass:520.0069840
Topological Polar Surface Area:245
Heavy Atom Count:32
Complexity:595
Covalently-Bonded Unit Count:2
Compound Is Canonicalized:Yes

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Guide of 3-carboxypropyl-bis(2-chloroethyl)azanium,2,4,6-trinitrobenzenesulfonate

Basic Attributes
Characteristics
Computed Properties

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