Basic information
- Name:
Phosphonium,(2-methoxy-2-oxoethyl)triphenyl-, bromide (1:1)
- Superlist Name:
- (Carbomethoxymethyl)triphenylphosphonium bromide
- CAS No.:
1779-58-4
- Molecular Structure:
- Formula:
- C21H20BrO2P
- Molecular Weight:
- 415.26
- Synonyms:
- (Carboxymethyl)triphenylphosphoniumbromide, methyl ester (6CI,7CI);Phosphonium, (2-methoxy-2-oxoethyl)triphenyl-,bromide (9CI);Phosphonium, (carboxymethyl)triphenyl-, bromide, methyl ester(8CI);(2-Methoxy-2-oxoethyl)triphenylphosphonium bromide;Carbomethoxymethyltriphenylphosphonium bromide;NSC 136109;[(Methoxycarbonyl)methyl]triphenylphosphonium bromide;
- EINECS:
- 217-222-0
- Melting Point:
- 165-170 °C (dec.)(lit.)
- Appearance:
- white powder
- Hazard Symbols:
Xi- Risk Codes:
- 36/37/38
- Safety Description:
- 26-36-37/39 Details
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Specification
The (Carbomethoxymethyl)triphenylphosphonium bromide, with the CAS registry number 1779-58-4, has the systematic name of (2-methoxy-2-oxoethyl)(triphenyl)phosphonium bromide. It belongs to the following product categories: Phosphonium Compounds; Synthetic Organic Chemistry; Wittig & Horner-Emmons Reaction; Wittig Reaction. It is a kind of white power and the molecular formula of the chemical is C21H20BrO2P.
The characteristics of this chemical are as followings: (1)H-Bond Donor 0; (2)H-Bond Acceptor 3; (3)Rotatable Bond Count 6; (4)Exact Mass 414.038429; (5)MonoIsotopic Mass 414.038429; (6)Topological Polar Surface Area 26.3; (7)Heavy Atom Count 25; (8)Formal Charge 0; (9)Complexity 345; (10)Isotope Atom Count 0; (11)Defined Atom StereoCenter Count 0; (12)Undefined Atom StereoCenter Count ; (13)Defined Bond StereoCenter Count 0; (14)Undefined Bond StereoCenter Count 0; (15)Covalently-Bonded Unit Count 2.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [Br-].O=C(OC)C[P+](c1ccccc1)(c2ccccc2)c3ccccc3
(2)InChI: InChI=1/C21H20O2P.BrH/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;/h2-16H,17H2,1H3;1H/q+1;/p-1
(3)InChIKey: VCWBQLMDSMSVRL-REWHXWOFAW
