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Carbamic chloride, [(4-isocyanatophenyl)methyl]phenyl- structure
Carbamic chloride, [(4-isocyanatophenyl)methyl]phenyl- structure

Carbamic chloride, [(4-isocyanatophenyl)methyl]phenyl-

Iupac Name:2-hydroxy-5-sulfobenzoic acid;dihydrate
CAS No.:5965-83-3
Molecular Weight:254.209
1. Names and Identifiers
1.1 Name
Carbamic chloride, [(4-isocyanatophenyl)methyl]phenyl-
1.2 CAS No.
5965-83-3
1.3 CID
2723734
1.4 Molecular Formula
C11H12ClNO3 (isomer)
1.5 Inchi
InChI=1S/C7H6O6S.2H2O/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;;/h1-3,8H,(H,9,10)(H,11,12,13);2*1H2
1.6 InChkey
BHDKTFQBRFWJKR-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O.O.O
1.8 Isomers Smiles
C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O.O.O
2. Properties
3.1 Melting point
106-110℃
3.1 Vapour pressure
<1 hPa (20 °C)
3.1 Precise Quality
254.01000
3.1 PSA
138.74000
3.1 logP
1.28930
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R22;R34
4.1 Safety Statements
S26;S36/37/39;S45
4.1 Hazard Class
8
4.1 Hazard Declaration
H302-H315-H319
4.1 RIDADR
UN 3261 8 / PGII
4.1 Caution Statement
P301 + P312 + P330-P305 + P351 + P338
4.1 WGK Germany
3
4.1 RTECS
VO6500000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:254.209g/mol
  • Molecular Formula:C11H12ClNO3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:254.00963845
  • Monoisotopic Mass:254.00963845
  • Complexity:316
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:122
  • Heavy Atom Count:16
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
6. Question & Answer
  • 5-Sulfosalicylic Acid dihydrate (Benzoicacid, 2-hydroxy-5-sulfo-, dihydrate; Salicylic acid, 5-sulfo-, dihydrate; 5-Sulfosalicylic acid dihydrate, ACS, 99.0% min.; 5-SULFOSALICYLIC ACID DIHYDRATE ELEC; 5-Sulfosalicylic acid dihydrate, p.a.; 5-SULFOSALICYLIC ACID DIHYDRATE ACS REAGENT; 5-SULFOSALICY...
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