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Hydrocinnamoyl chloride(CAS No. 645-45-4)

Hydrocinnamoyl chloride C9H9ClO (cas 645-45-4) Molecular Structure

645-45-4 Structure

Identification and Related Records

【Name】
Hydrocinnamoyl chloride
【Iupac name】
3-phenylpropanoyl chloride
【CAS Registry number】
645-45-4
【Synonyms】
3-Phenylpropionyl chloride
2-Diacetylamino-3,5-Dibromobenzyl Bromide
2-Ethoxybenzyl Chloride
3-Chloropropiophenone
benzenepropanoyl chloride
N-Acetyl-phe-lys
【EINECS(EC#)】
211-443-6
【Molecular Formula】
C9H9ClO (Products with the same molecular formula)
【Molecular Weight】
168.62
【Inchi】
InChI=1/C9H9ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
【Canonical SMILES】
C1=CC=C(C=C1)CCC(=O)Cl
【MOL File】
645-45-4.mol

Chemical and Physical Properties

【Appearance】
deep greenish-yellow
【Density】
1.137
【Melting Point】
-7--5℃
【Boiling Point】
107℃ (11 torr)
【Refractive Index】
1.526-1.528
【Flash Point】
108℃
【Solubilities】
Insoluble
【Color/Form】
deep greenish-yellow
【Stability】
Stable under normal shipping and handling conditions. However, may decompose if exposed to moist air or water.
【HS Code】
29163900
【Storage temp】
Corrosives area. Keep containers tightly closed. Store protected from moisture. Store in a cool, dry area away from incompatible substances.
【Computed Properties】
Molecular Weight:168.62016 [g/mol]
Molecular Formula:C9H9ClO
XLogP3:2.8
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:3
Exact Mass:168.034193
MonoIsotopic Mass:168.034193
Topological Polar Surface Area:17.1
Heavy Atom Count:11
Formal Charge:0
Complexity:128
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 Ring Count:1
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:13

Safety and Handling

【Hazard Codes】
C:Corrosive
【Risk Statements】
R20;R34
【Safety Statements 】
S26;S36/37/39;S45
【HazardClass】
8
【Safety】

Safety Information of?Hydrocinnamoyl chloride (CAS NO.645-45-4):
Hazard Codes: C?
Risk Statements: 20-34-29-14
20: Harmful by inhalation?
34: Causes burns?
29: Contact with water liberates toxic gas
14: Reacts violently with water?
Safety Statements: 26-36/37/39-45-8-30-23
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/37/39: Wear suitable protective clothing, gloves and eye/face protection
45: In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
8: Keep container dry
30: Never add water to this product
23: Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer)??
RIDADR: UN 3265 8/PG 2
WGK Germany: 3
RTECS: MW5652395
F: 10-21
HazardClass: 8
PackingGroup: II
HS Code: 29163900

【PackingGroup 】
II
【Sensitive】
Moisture Sensitive
【Transport】
UN 3265 8

Supplier Location

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