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N,N'-Diisopropylcarbodiimide(CAS No. 693-13-0)

N,N'-Diisopropylcarbodiimide C7H14N2 (cas 693-13-0) Molecular Structure

693-13-0 Structure

Identification and Related Records

【Name】
N,N'-Diisopropylcarbodiimide
【Iupac name】
N,N'-di(propan-2-yl)methanediimine
【CAS Registry number】
693-13-0
【Synonyms】
DIC
H-Tyr-Arg-OH
PCI
N,N'-Methanetetraylbis(2-propanamine)
DIC
N,N'-Diisopropyl carbodiimide
N,N'-Diisopropylcarbodiimide
N,N'-Methanetetraylbis(1-methylethylamine)N,N'-DIISOPROPYLCARBODIIMIDE
N,N-DIISOPROPYLCARBODIIMIDE
PCI
Carbodiimide, diisopropyl-
diisopropyl-carbodiimid
Diisopropylcarbodiimide
1,3-Diisopropylcarbodiimide
【EINECS(EC#)】
211-743-7
【Molecular Formula】
C7H14N2 (Products with the same molecular formula)
【Molecular Weight】
126.2
【Inchi】
InChI=1/C7H14N2/c1-6(2)8-5-9-7(3)4/h6-7H,1-4H3
【InChIKey】
BDNKZNFMNDZQMI-UHFFFAOYSA-N
【Canonical SMILES】
CC(C)N=C=NC(C)C
【MOL File】
693-13-0.mol

Chemical and Physical Properties

【Appearance】
Colorless to pale yellow liquid
【Density】
0.806
【Melting Point】
210-212°C (dec)
【Boiling Point】
145-148℃
【Refractive Index】
1.432-1.435
【Flash Point】
33℃
【Solubilities】
Insoluble
【Stability】
Stable under normal temperatures and pressures.
【HS Code】
29252000
【Storage temp】
2-8°C
【Computed Properties】
Molecular Weight:126.19946 [g/mol]
Molecular Formula:C7H14N2
XLogP3-AA:2.6
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:2
Exact Mass:126.115698
MonoIsotopic Mass:126.115698
Topological Polar Surface Area:24.7
Heavy Atom Count:9
Formal Charge:0
Complexity:101
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Cation Count:1
Feature 3D Hydrophobe Count:2
Effective Rotor Count:2
Conformer Sampling RMSD:0.4
CID Conformer Count:4

Safety and Handling

【Hazard Codes】
T+:Verytoxic;
【Risk Statements】
R10;R26;R36/37/38;R41;R42/43
【Safety Statements 】
S16;S26;S28;S38;S45
【HazardClass】
6.1
【Hazard Note】

Flammable/Highly Toxic/

【Safety】

Safety Information about Diisopropylcarbodiimide (CAS NO.693-13-0):

Hazard Codes:? T+,T, ?F
The Risk Statements:?10-26-36/37/38-41-42/43
10:?Flammable?
26:?Very Toxic by inhalation?
41:?Risk of serious damage to eyes?
36/37/38:?Irritating to eyes, respiratory system and skin?
42/43:?May cause sensitization by inhalation and skin contact?
The Safety Statements:?26-36/37/39-45-38-28-16
16:?Keep away from sources of ignition - No smoking?
26:?In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
28: After contact with skin, wash immediately with plenty of soap-suds.??
38:?In case of insufficient ventilation, wear suitable respiratory equipment?
45:?In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
36/37/39:? Wear suitable protective clothing, gloves and eye/face protection?
RIDADR:UN 2929 6.1/PG 1
WGK Germany:3
Poison by intravenous route. When heated to decomposition it emits toxic fumes of NOx.

【PackingGroup 】
II
【Sensitive】
Moisture Sensitive
【Transport】
UN 2929 6.1/PG 1
【Specification】

General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. Vapors can travel to a source of ignition and flash back. Will burn if involved in a fire. Flammable liquid and vapor.
Extinguishing Media: In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam.?
Handling: Use spark-proof tools and explosion proof equipment. Do not get on skin and clothing. Do not breathe dust, vapor, mist, or gas. Use only in a chemical fume hood.
Storage: Keep away from sources of ignition. Store in a cool, dry place. Store in a tightly closed container. Flammables-area.

【Report】

Reported in EPA TSCA Inventory.

Use and Manufacturing

【Usage】

Used as an antineoplastic. Used in the treatment of malignant melanoma and sarcomas

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